************************************************************************ *************** 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 16:47:01 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.300 ******************************************************************* *********** 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 0.35060596 Isotope 1 3 : 0.00000000 0.00000000 -0.94939404 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 -0.9493940396 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.424834 0.000000 1.000000 0.000000 IC 2.424834 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 208417.98 MHz ( 6.952076 cm-1) @ Nuclear repulsion energy : 20.769230769231 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 0.30727152 0.78100626 2.60515647 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 1.03 seconds Total CPU time used in HERMIT: 1.07 seconds Total wall time used in HERMIT: 0.18 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 -26.390363 -3.078868 -1.285779 -0.449827 -0.178569 -0.105793 Huckel EWMO eigenvalues for symmetry : 2 -0.746906 -0.113094 Huckel EWMO eigenvalues for symmetry : 3 -0.746906 -0.113094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:01 2019 Host name : nazare063.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 -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 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -104.527984133 4.18D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.911480 @ MULPOP Li 0.64; F -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.193229246 9.55D-01 -6.65D-01 4 1 1 0 Virial theorem: -V/T = 1.946154 @ MULPOP Li 0.20; F -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.302502175 3.87D-01 -1.09D-01 4 1 1 0 Virial theorem: -V/T = 1.945227 @ MULPOP Li 0.02; F -0.02; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.348190191 3.15D-01 -4.57D-02 4 1 1 0 Virial theorem: -V/T = 1.954080 @ MULPOP Li -0.13; F 0.13; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.370558884 2.11D-01 -2.24D-02 4 1 1 0 Virial theorem: -V/T = 1.954863 @ MULPOP Li -0.17; F 0.17; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.389904366 9.92D-02 -1.93D-02 4 1 1 0 Virial theorem: -V/T = 1.958047 @ MULPOP Li -0.27; F 0.27; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -105.391693473 2.85D-02 -1.79D-03 4 1 1 0 Virial theorem: -V/T = 1.957798 @ MULPOP Li -0.29; F 0.29; ----------------------------------------------------------------------------- @ 8 -105.391963921 1.10D-02 -2.70D-04 4 1 1 0 Virial theorem: -V/T = 1.958169 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 9 -105.391978909 1.57D-03 -1.50D-05 4 1 1 0 Virial theorem: -V/T = 1.958063 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 10 -105.391979521 2.48D-04 -6.12D-07 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 11 -105.391979537 2.83D-05 -1.61D-08 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 12 -105.391979537 7.21D-06 -2.04D-10 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 13 -105.391979537 2.64D-06 -1.65D-11 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 14 -105.391979537 3.72D-07 -4.83D-13 4 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -105.391979537420 3.72D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.43717457 -3.14392869 -1.43002659 -0.28660913 0.04288222 0.04632604 0.14521407 0.18950692 0.23880120 0.26427058 0.40142725 0.56501146 0.71518055 0.76364887 0.78627460 0.84801517 0.95247803 1.51939907 1.58888010 2.18542095 2.42825793 3.05156210 3.84739936 5.49754796 2 B1 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923 0.74318993 0.77493702 0.80559821 1.17745118 1.72289206 3.00113440 4.45691547 7.15360145 7.21538123 9.05324517 9.49576529 3 B2 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923 0.74318993 0.77493702 0.80559821 1.17745118 1.72289206 3.00113440 4.45691547 7.15360145 7.21538123 9.05324517 9.49576529 4 A2 0.23880120 0.71518055 0.78627460 2.42825793 7.08559071 8.88589778 E(LUMO) : 0.04233769 au (symmetry 2) - E(HOMO) : -0.28660913 au (symmetry 1) ------------------------------------------ gap : 0.32894682 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.613 0.089 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.391979537420 @ Nuclear repulsion: 20.769230769231 @ Electronic energy: -126.161210306651 @ Final gradient norm: 0.000000372376 Date and time (Linux) : Wed Oct 9 16:47:01 2019 Host name : nazare063.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 -0.0024 -1.2242 0.1538 0.2506 0.0522 -0.1153 -0.2287 2 Li :s -0.0101 -2.0297 -1.3418 3.2280 -0.2962 -0.1717 -2.6865 3 Li :s -0.0003 0.8274 0.6320 -1.8010 -0.3386 0.6072 2.8521 4 Li :s 0.0048 1.0507 0.7050 -1.7573 -1.0238 2.2240 3.1501 5 Li :pz -0.0035 -0.4245 -0.3560 3.2881 -1.0340 2.1631 0.5173 6 Li :pz 0.0022 0.2300 0.1779 -1.7709 0.1473 -1.4617 1.1582 7 Li :pz 0.0012 0.1608 0.1384 -1.2584 1.4577 -0.1241 -1.0017 8 Li :dxx 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135 9 Li :dyy 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135 10 Li :dzz 0.0003 0.0068 0.0020 0.0896 0.0953 -0.0858 -0.3824 11 Li :dxx 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078 12 Li :dyy 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078 13 Li :dzz 0.0007 0.0413 0.0142 -0.1124 0.2534 -0.4107 -0.4337 14 Li :fxxz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652 15 Li :fyyz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652 16 Li :fzzz -0.0001 -0.0009 0.0030 -0.0245 0.0564 -0.0271 -0.1267 17 F :s -0.9938 0.0057 -0.0187 0.0437 -0.0058 0.0003 -0.0110 18 F :s 0.0186 -0.4218 -0.9625 0.4516 -0.0738 0.0144 -0.1124 19 F :s -0.0086 0.0161 -0.0050 0.0220 -0.0068 0.0442 0.0228 20 F :s 0.0032 0.2243 0.0375 -0.6375 0.4034 -0.8977 -0.8282 21 F :pz 0.0041 0.3317 -0.3135 -0.8203 0.1629 -0.2402 0.2402 22 F :pz -0.0018 -0.1170 0.0602 0.0428 -0.0254 0.0499 0.0477 23 F :pz -0.0016 -0.0516 0.0836 -0.1462 -0.1926 0.2385 0.7761 26 F :dzz -0.0017 -0.0143 0.0049 0.0025 0.0002 0.0042 0.0075 27 F :dxx -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172 28 F :dyy -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172 29 F :dzz -0.0030 -0.0144 -0.0105 0.0320 0.0089 0.0105 -0.0030 32 F :fzzz -0.0000 0.0149 -0.0013 -0.0121 0.0009 0.0001 0.0028 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2953 0.0000 0.5833 -0.4680 -0.4313 -0.0000 -0.2783 2 Li :s 2.1401 0.0000 3.8839 -1.0041 -2.7890 -0.0000 -2.2840 3 Li :s -1.6321 0.0000 -5.8663 7.2078 2.3229 -0.0000 10.0710 4 Li :s -2.7286 -0.0000 -3.4954 2.5357 2.2166 0.0000 1.7670 5 Li :pz -1.5602 0.0000 -3.3757 2.9413 3.0640 -0.0000 1.8681 6 Li :pz 2.5304 -0.0000 1.9163 -0.3356 -3.5572 0.0000 -0.7204 7 Li :pz -0.2044 -0.0000 1.2164 -1.5210 -0.5946 0.0000 -0.7642 8 Li :dxx 0.0465 0.1290 0.4906 -0.4375 0.2757 -0.6072 -1.0512 9 Li :dyy 0.0465 -0.1290 0.4906 -0.4375 0.2757 0.6072 -1.0512 10 Li :dzz 0.0629 -0.0000 0.2025 -0.9513 0.0837 0.0000 -1.6571 11 Li :dxx 0.5885 -0.5863 0.4652 -1.4142 -0.4777 0.3826 -0.8727 12 Li :dyy 0.5885 0.5863 0.4652 -1.4142 -0.4777 -0.3826 -0.8727 13 Li :dzz 0.2855 -0.0000 1.4933 -1.1273 -0.1583 0.0000 -1.0886 14 Li :fxxz -0.0676 -0.0053 0.0590 -0.1211 0.3683 -0.2722 0.3366 15 Li :fyyz -0.0676 0.0053 0.0590 -0.1211 0.3683 0.2722 0.3366 16 Li :fzzz -0.0756 -0.0000 0.0977 -0.3580 0.3324 0.0000 -0.6160 17 F :s 0.0064 0.0000 0.0318 0.0016 -0.0402 -0.0000 0.0217 18 F :s -0.0710 -0.0000 0.1112 0.0104 -0.4383 0.0000 0.0543 19 F :s -0.1064 0.0000 -0.0019 0.1160 0.2674 -0.0000 0.1026 20 F :s 0.9868 -0.0000 1.5271 -2.5163 -2.0721 0.0000 -2.2620 21 F :pz -0.1995 0.0000 -0.2829 -0.2493 0.0080 0.0000 0.0999 22 F :pz -0.0441 0.0000 -0.1275 0.0581 0.0167 -0.0000 -0.0204 23 F :pz -0.2812 0.0000 -0.8827 1.6551 -0.1694 -0.0000 3.1008 24 F :dxx -0.0093 0.0004 -0.0024 0.0121 0.0273 -0.0105 0.0056 25 F :dyy -0.0093 -0.0004 -0.0024 0.0121 0.0273 0.0105 0.0056 26 F :dzz -0.0112 -0.0000 -0.0005 0.0062 0.0213 0.0000 0.0090 27 F :dxx -0.0830 -0.0129 -0.0109 0.1173 0.2158 -0.0037 0.0958 28 F :dyy -0.0830 0.0129 -0.0109 0.1173 0.2158 0.0037 0.0958 29 F :dzz -0.0446 0.0000 0.0808 -0.0004 0.1555 -0.0000 0.0289 32 F :fzzz -0.0062 -0.0000 -0.0115 0.0072 0.0143 0.0000 0.0074 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000 2 Li :px 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000 3 Li :px 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000 4 Li :dxz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000 5 Li :dxz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000 6 Li :fxxx 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041 7 Li :fxyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123 8 Li :fxzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000 9 F :px -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000 10 F :px -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000 11 F :px 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000 12 F :dxz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000 13 F :dxz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000 14 F :fxxx 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002 15 F :fxyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006 16 F :fxzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000 Orbital 8 9 10 11 1 Li :px 0.4230 9.1846 19.0435 21.9109 2 Li :px -0.8110 -3.9457 -10.9304 -11.5191 3 Li :px 0.0074 -3.7635 -7.0535 -8.4019 4 Li :dxz 1.4178 1.1840 3.3078 2.6273 5 Li :dxz -0.7107 -0.4776 -0.4309 -0.4450 6 Li :fxxx 0.2071 -0.4172 -0.0919 -0.3420 7 Li :fxyy 0.2071 -0.4172 -0.0919 -0.3420 8 Li :fxzz -0.1542 -0.1142 0.8405 0.1732 9 F :px -0.1146 -0.3735 0.0959 0.6019 10 F :px 0.0011 -0.8733 0.9281 -0.6007 11 F :px -0.4905 -0.4048 -6.2802 -5.0262 12 F :dxz -0.0003 -0.0173 -0.0376 -0.0072 13 F :dxz 0.0560 0.0253 -0.1720 1.4193 14 F :fxxx 0.0019 0.0564 -0.0510 0.0516 15 F :fxyy 0.0019 0.0564 -0.0510 0.0516 16 F :fxzz -0.0065 0.0447 -0.0659 0.0143 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000 2 Li :py 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000 3 Li :py 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000 4 Li :dyz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000 5 Li :dyz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000 6 Li :fxxy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123 7 Li :fyyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041 8 Li :fyzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000 9 F :py -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000 10 F :py -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000 11 F :py 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000 12 F :dyz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000 13 F :dyz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000 14 F :fxxy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006 15 F :fyyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002 16 F :fyzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000 Orbital 8 9 10 11 1 Li :py 0.4230 9.1846 19.0435 21.9109 2 Li :py -0.8110 -3.9457 -10.9304 -11.5191 3 Li :py 0.0074 -3.7635 -7.0535 -8.4019 4 Li :dyz 1.4178 1.1840 3.3078 2.6273 5 Li :dyz -0.7107 -0.4776 -0.4309 -0.4450 6 Li :fxxy 0.2071 -0.4172 -0.0919 -0.3420 7 Li :fyyy 0.2071 -0.4172 -0.0919 -0.3420 8 Li :fyzz -0.1542 -0.1142 0.8405 0.1732 9 F :py -0.1146 -0.3735 0.0959 0.6019 10 F :py 0.0011 -0.8733 0.9281 -0.6007 11 F :py -0.4905 -0.4048 -6.2802 -5.0262 12 F :dyz -0.0003 -0.0173 -0.0376 -0.0072 13 F :dyz 0.0560 0.0253 -0.1720 1.4193 14 F :fxxy 0.0019 0.0564 -0.0510 0.0516 15 F :fyyy 0.0019 0.0564 -0.0510 0.0516 16 F :fyzz -0.0065 0.0447 -0.0659 0.0143 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2581 -1.2144 -0.7793 -0.5719 -0.0563 -0.2171 2 Li :dxy 1.1725 0.7653 0.4715 0.2645 0.0388 0.0981 3 Li :fxyz 0.0107 -0.5444 0.8442 -0.2948 0.0332 -0.1155 4 F :dxy -0.0007 -0.0210 0.0048 0.0038 0.0421 -1.1786 5 F :dxy 0.0257 -0.0075 -0.0293 1.1115 -0.0391 0.6923 6 F :fxyz -0.0015 0.0036 0.0028 -0.0218 -1.0003 -0.0399 Total CPU time used in SIRIUS : 0.69 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:47:01 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -105.7386741787465354 Iter. 1: Coupled cluster CC2 energy : -105.7384731076398339 Iter. 2: Coupled cluster CC2 energy : -105.7419869555093754 Iter. 3: Coupled cluster CC2 energy : -105.7432742278385973 Iter. 4: Coupled cluster CC2 energy : -105.7431301510091259 Iter. 5: Coupled cluster CC2 energy : -105.7430235503518219 Iter. 6: Coupled cluster CC2 energy : -105.7430605898612868 Iter. 7: Coupled cluster CC2 energy : -105.7430651365822456 Iter. 8: Coupled cluster CC2 energy : -105.7430600827907341 Iter. 9: Coupled cluster CC2 energy : -105.7430597176161484 Iter. 10: Coupled cluster CC2 energy : -105.7430598363160641 Iter. 11: Coupled cluster CC2 energy : -105.7430597370696006 Iter. 12: Coupled cluster CC2 energy : -105.7430597825433409 Iter. 13: Coupled cluster CC2 energy : -105.7430597931702749 Iter. 14: Coupled cluster CC2 energy : -105.7430597511069266 Iter. 15: Coupled cluster CC2 energy : -105.7430597556117959 CC2 energy converged to within 0.10D-07 is -105.743059755612 Final 2-norm of the CC vector function: 1.40085357D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.3919795374 Total MP2 energy: -105.7386741787 Total CC2 energy: -105.7430597556 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1567210961 4.2645979592 2 0.1584494259 4.3116282050 3 0.2192023154 5.9647984247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.586338659533709 @@ 1 2 -105.584610329750106 @@ 1 3 -105.523857440189005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2621 % Double Excitation Contribution : 7.7379 % ||T1||/||T2|| : 3.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.520436 | | 1 1 | 2 4 | 86 | | 0.711153 | | 1 1 | 3 4 | 87 | | -0.255735 | | 1 1 | 4 4 | 88 | | 0.250630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.065862 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.148232 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.073495 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.106037 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.078984 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.063679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5024 % Double Excitation Contribution : 7.4976 % ||T1||/||T2|| : 3.5125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.896252 | | 1 1 | 4 4 | 88 | | 0.324625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.072038 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.146867 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.074126 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.093656 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.089663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192356 Printed all double excitations greater than 0.054763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8175 % Double Excitation Contribution : 7.1825 % ||T1||/||T2|| : 3.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.304394 | | 1 1 | 3 4 | 87 | | 0.762557 | | 1 1 | 4 4 | 88 | | -0.394702 | | 1 1 | 7 4 | 91 | | -0.199833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.072923 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.109745 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.069906 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.064382 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.054649 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.077907 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.080333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192684 Printed all double excitations greater than 0.053600 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0716285864 1.9491129853 2 0.1537726137 4.1843656720 3 0.2060435656 5.6067306274 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.671431169197035 @@ 1 2 -105.589287141925411 @@ 1 3 -105.537016190016672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4291 % Double Excitation Contribution (+/-): 0.1270 % / 0.4439 % ||T1||/||T2|| : 13.1972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.532877 | | 1 1 | 2 4 | 86 | | -0.456566 | | 1 1 | 3 4 | 87 | | 0.602415 | | 1 1 | 4 4 | 88 | | -0.231586 | | 1 1 | 7 4 | 91 | | -0.248621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.019851 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.016315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7893 % Double Excitation Contribution (+/-): 0.2557 % / 1.9550 % ||T1||/||T2|| : 6.6510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.476234 | | 1 1 | 2 4 | 86 | | 0.752452 | | 1 1 | 3 4 | 87 | | 0.278177 | | 1 1 | 4 4 | 88 | | 0.297488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.083686 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.056146 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.039620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.2558 % / 2.4515 % ||T1||/||T2|| : 5.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.653539 | | 1 1 | 2 4 | 86 | | -0.246961 | | 1 1 | 3 4 | 87 | | -0.618719 | | 1 1 | 4 4 | 88 | | 0.197889 | | 1 1 | 7 4 | 91 | | 0.238740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.046303 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.089704 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.042540 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.061363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032908 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558544795 4.2410161234 2 0.2446310456 6.6567493702 3 0.2958699559 8.0510310453 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.587205276079260 @@ 2 2 -105.498428710059230 @@ 2 3 -105.447189799743398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9116 % Double Excitation Contribution : 10.0884 % ||T1||/||T2|| : 2.9854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.855035 | | 2 1 | 2 4 | 47 | | -0.402913 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.123502 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.158854 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.116314 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.063846 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.096610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.189643 Printed all double excitations greater than 0.063525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0346 % Double Excitation Contribution : 9.9654 % ||T1||/||T2|| : 3.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.394062 | | 2 1 | 2 4 | 47 | | 0.831298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109402 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.126041 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.125850 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.083449 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.065681 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.093903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189773 Printed all double excitations greater than 0.063136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2470 % Double Excitation Contribution : 8.7530 % ||T1||/||T2|| : 3.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.938094 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.107760 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.142885 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.107133 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.063792 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.109322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191047 Printed all double excitations greater than 0.059171 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1544909265 4.2039119583 2 0.2393117420 6.5120037566 3 0.2953610746 8.0371836815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.588568829100396 @@ 2 2 -105.503748013645705 @@ 2 3 -105.447698681017087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6052 % Double Excitation Contribution (+/-): 0.2477 % / 2.1471 % ||T1||/||T2|| : 6.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.869257 | | 2 1 | 2 4 | 47 | | -0.455380 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.055483 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.070365 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.055034 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.050259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4553 % Double Excitation Contribution (+/-): 0.2455 % / 2.2991 % ||T1||/||T2|| : 6.1885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.440663 | | 2 1 | 2 4 | 47 | | 0.838475 | | 2 1 | 4 4 | 49 | | -0.227389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.048375 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.061106 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044712 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.041432 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.038994 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.050717 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.036988 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.032312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8795 % Double Excitation Contribution (+/-): 0.2419 % / 1.8786 % ||T1||/||T2|| : 6.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.968955 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.050803 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.066457 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.051730 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.047680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558544795 4.2410161234 2 0.2446310456 6.6567493702 3 0.2958699559 8.0510310453 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.587205276079260 @@ 3 2 -105.498428710059230 @@ 3 3 -105.447189799743455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9116 % Double Excitation Contribution : 10.0884 % ||T1||/||T2|| : 2.9854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.855035 | | 3 1 | 2 4 | 47 | | -0.402913 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.123502 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.158854 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.116314 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.063846 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.096610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.189643 Printed all double excitations greater than 0.063525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0346 % Double Excitation Contribution : 9.9654 % ||T1||/||T2|| : 3.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.394062 | | 3 1 | 2 4 | 47 | | 0.831298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109402 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.126041 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.125850 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.083449 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.065681 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.093903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189773 Printed all double excitations greater than 0.063136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2470 % Double Excitation Contribution : 8.7530 % ||T1||/||T2|| : 3.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.938094 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.107760 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.142885 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.107133 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.063792 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.109322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191047 Printed all double excitations greater than 0.059171 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1544909265 4.2039119583 2 0.2393117420 6.5120037566 3 0.2953610746 8.0371836815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.588568829100396 @@ 3 2 -105.503748013645705 @@ 3 3 -105.447698681017158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6052 % Double Excitation Contribution (+/-): 0.2477 % / 2.1471 % ||T1||/||T2|| : 6.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.869257 | | 3 1 | 2 4 | 47 | | -0.455380 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.055483 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.070365 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.055034 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.050259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4553 % Double Excitation Contribution (+/-): 0.2455 % / 2.2991 % ||T1||/||T2|| : 6.1885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.440663 | | 3 1 | 2 4 | 47 | | 0.838475 | | 3 1 | 4 4 | 49 | | -0.227389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.048375 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.061106 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044712 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.041432 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.038994 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.050717 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.036988 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.032312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8795 % Double Excitation Contribution (+/-): 0.2419 % / 1.8786 % ||T1||/||T2|| : 6.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.968955 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.050803 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.066457 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.051730 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.047680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 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 0.2928974428 7.9701448503 2 0.6152464479 16.7417074765 3 0.6166380149 16.7795739429 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.450162312805858 @@ 4 2 -105.127813307752888 @@ 4 3 -105.126421740674630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1018 % Double Excitation Contribution : 8.8982 % ||T1||/||T2|| : 3.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.949463 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.116768 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.147740 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.123692 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.071834 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.091002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.190895 Printed all double excitations greater than 0.059660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1440 % Double Excitation Contribution : 11.8560 % ||T1||/||T2|| : 2.7266 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 | 40 | | 0.605912 | | 2 3 | 2 1 | 41 | | -0.264907 | | 3 2 | 1 1 | 25 | | 0.606061 | | 3 2 | 2 1 | 26 | | -0.264974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.084098 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.093924 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.098474 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.070134 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.084118 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.093946 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.098500 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.070150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.187770 Printed all double excitations greater than 0.068865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2165 % Double Excitation Contribution : 11.7835 % ||T1||/||T2|| : 2.7361 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 | 40 | | -0.609328 | | 2 3 | 2 1 | 41 | | 0.258717 | | 3 2 | 1 1 | 25 | | 0.609134 | | 3 2 | 2 1 | 26 | | -0.258631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.084786 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.094689 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.099227 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.070671 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.084759 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.094659 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.099196 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.070651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.187847 Printed all double excitations greater than 0.068654 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 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 0.2954587469 8.0398414809 2 0.6144103183 16.7189552351 3 0.6170107774 16.7897173258 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.447601008681843 @@ 4 2 -105.128649437264230 @@ 4 3 -105.126048978202093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7521 % Double Excitation Contribution (+/-): 0.2515 % / 1.9964 % ||T1||/||T2|| : 6.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.983308 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.055061 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.069154 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.057327 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.049160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8675 % Double Excitation Contribution (+/-): 2.0579 % / 3.0746 % ||T1||/||T2|| : 4.2993 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 | 40 | | -0.623229 | | 2 3 | 2 1 | 41 | | 0.284315 | | 3 2 | 1 1 | 25 | | -0.623230 | | 3 2 | 2 1 | 26 | | 0.284315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.048175 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.050542 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.048174 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.050544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7148 % Double Excitation Contribution (+/-): 2.1118 % / 3.1734 % ||T1||/||T2|| : 4.2333 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 | 40 | | 0.632235 | | 2 3 | 2 1 | 41 | | -0.265650 | | 3 2 | 1 1 | 25 | | -0.632315 | | 3 2 | 2 1 | 26 | | 0.265691 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.049159 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.051499 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.049165 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.051506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194643 Printed all double excitations greater than 0.045979 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -105.7430597556117959 Iter. 1: Coupled cluster CCSD energy : -105.7305877385287829 Iter. 2: Coupled cluster CCSD energy : -105.7355205240048122 Iter. 3: Coupled cluster CCSD energy : -105.7385973946529134 Iter. 4: Coupled cluster CCSD energy : -105.7385894962828559 Iter. 5: Coupled cluster CCSD energy : -105.7387285485592940 Iter. 6: Coupled cluster CCSD energy : -105.7387785963270801 Iter. 7: Coupled cluster CCSD energy : -105.7388188095660126 Iter. 8: Coupled cluster CCSD energy : -105.7388237549169077 Iter. 9: Coupled cluster CCSD energy : -105.7388283191543366 Iter. 10: Coupled cluster CCSD energy : -105.7388274427815702 Iter. 11: Coupled cluster CCSD energy : -105.7388281026034349 Iter. 12: Coupled cluster CCSD energy : -105.7388291986917466 Iter. 13: Coupled cluster CCSD energy : -105.7388291915304137 CCSD energy converged to within 0.10D-07 is -105.738829191530 Final 2-norm of the CC vector function: 5.01385857D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.3919795374 Total RSTAR energy: -105.7430597556 Total CCSD energy: -105.7388291915 +--------------------------------------------+ ! 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: 20710 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 0.1566066817 4.2614845858 2 0.1682309766 4.5777977403 3 0.2267582736 6.1704065071 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.582222509821833 @@ 1 2 -105.570598214928282 @@ 1 3 -105.512070917880919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4905 % Double Excitation Contribution : 12.5095 % ||T1||/||T2|| : 2.6446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.650814 | | 1 1 | 2 4 | 86 | | 0.483851 | | 1 1 | 3 4 | 87 | | -0.397308 | | 1 1 | 4 4 | 88 | | 0.192159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.088806 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.158345 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.166613 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.130037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.187073 Printed all double excitations greater than 0.070738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6716 % Double Excitation Contribution : 9.3284 % ||T1||/||T2|| : 3.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.467999 | | 1 1 | 2 4 | 86 | | 0.740452 | | 1 1 | 3 4 | 87 | | 0.204877 | | 1 1 | 4 4 | 88 | | 0.302627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.065337 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.117588 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.065005 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.111703 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.077631 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.107559 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.092097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3376 % Double Excitation Contribution : 8.6624 % ||T1||/||T2|| : 3.2472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.412996 | | 1 1 | 2 4 | 86 | | 0.202298 | | 1 1 | 3 4 | 87 | | 0.709597 | | 1 1 | 4 4 | 88 | | -0.356677 | | 1 1 | 7 4 | 91 | | -0.204389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.064527 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.101659 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.076388 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.115846 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.110327 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.091020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058864 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.0680897377 1.8528160145 2 0.1586044393 4.3158463349 3 0.2134127184 5.8072554748 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.670739453787988 @@ 1 2 -105.580224752241236 @@ 1 3 -105.525416473163048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.0948 % / 0.4466 % ||T1||/||T2|| : 13.5543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.516453 | | 1 1 | 2 4 | 86 | | -0.453116 | | 1 1 | 3 4 | 87 | | 0.609385 | | 1 1 | 4 4 | 88 | | -0.239964 | | 1 1 | 7 4 | 91 | | -0.258946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.018684 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.014827 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.016528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5047 % Double Excitation Contribution (+/-): 0.1174 % / 2.3779 % ||T1||/||T2|| : 6.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.444108 | | 1 1 | 2 4 | 86 | | 0.743553 | | 1 1 | 3 4 | 87 | | 0.303884 | | 1 1 | 4 4 | 88 | | 0.329260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.077938 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.037337 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.076918 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037776 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.032072 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.035130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9659 % Double Excitation Contribution (+/-): 0.0949 % / 2.9391 % ||T1||/||T2|| : 5.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.669928 | | 1 1 | 2 4 | 86 | | -0.242794 | | 1 1 | 3 4 | 87 | | -0.578690 | | 1 1 | 4 4 | 88 | | 0.236174 | | 1 1 | 7 4 | 91 | | 0.250222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.037702 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.101702 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.045564 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038656 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.050471 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.062344 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.036409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.1636589705 4.4533871251 2 0.2519094714 6.8548054134 3 0.3008893303 8.1876151720 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.575170221050968 @@ 2 2 -105.486919720092871 @@ 2 3 -105.437939861210239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6921 % Double Excitation Contribution : 11.3079 % ||T1||/||T2|| : 2.8006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.824267 | | 2 1 | 2 4 | 47 | | -0.445739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.071153 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.085882 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.112212 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.129935 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.148273 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.074770 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.097533 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.078516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.188353 Printed all double excitations greater than 0.067255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5062 % Double Excitation Contribution : 11.4938 % ||T1||/||T2|| : 2.7750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.450478 | | 2 1 | 2 4 | 47 | | 0.784329 | | 2 1 | 4 4 | 49 | | -0.194155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109466 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.118706 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.153834 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.071291 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.088116 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.082216 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.071740 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.072544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188155 Printed all double excitations greater than 0.067805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4185 % Double Excitation Contribution : 10.5815 % ||T1||/||T2|| : 2.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.923333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.067363 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.117883 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.140671 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.153848 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.082566 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.112181 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.081376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189123 Printed all double excitations greater than 0.065059 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.1588727620 4.3231477669 2 0.2462086950 6.6996793967 3 0.2972111996 8.0875281425 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.579956429545589 @@ 2 2 -105.492620496483852 @@ 2 3 -105.441617991977679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2405 % Double Excitation Contribution (+/-): 0.1033 % / 2.6562 % ||T1||/||T2|| : 5.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.832042 | | 2 1 | 2 4 | 47 | | -0.511368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.040572 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.053677 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.061721 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.071343 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.035032 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.048851 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.038449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.0995 % / 2.7309 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.511981 | | 2 1 | 2 4 | 47 | | 0.785104 | | 2 1 | 4 4 | 49 | | -0.237441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049578 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056351 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.064217 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.042786 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.035496 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.035509 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.041897 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.047387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2890 % Double Excitation Contribution (+/-): 0.1084 % / 2.6025 % ||T1||/||T2|| : 5.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.958333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.033240 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.059215 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.069262 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.077754 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.039621 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.053684 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.041378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032930 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.1636589705 4.4533871251 2 0.2519094714 6.8548054134 3 0.3008893303 8.1876151720 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.575170221050954 @@ 3 2 -105.486919720092843 @@ 3 3 -105.437939861210253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6921 % Double Excitation Contribution : 11.3079 % ||T1||/||T2|| : 2.8006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.824267 | | 3 1 | 2 4 | 47 | | -0.445739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.071153 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.085882 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.112212 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.129935 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.148273 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.074770 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.097533 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.078516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.188353 Printed all double excitations greater than 0.067255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5062 % Double Excitation Contribution : 11.4938 % ||T1||/||T2|| : 2.7750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.450478 | | 3 1 | 2 4 | 47 | | 0.784329 | | 3 1 | 4 4 | 49 | | -0.194155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109466 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.118706 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.153834 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.071291 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.088116 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.082216 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.071740 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.072544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188155 Printed all double excitations greater than 0.067805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4185 % Double Excitation Contribution : 10.5815 % ||T1||/||T2|| : 2.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.923333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.067363 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.117883 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.140671 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.153848 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.082566 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.112181 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.081376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.189123 Printed all double excitations greater than 0.065059 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.1588727620 4.3231477669 2 0.2462086950 6.6996793967 3 0.2972111996 8.0875281425 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.579956429545589 @@ 3 2 -105.492620496483838 @@ 3 3 -105.441617991977694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2405 % Double Excitation Contribution (+/-): 0.1033 % / 2.6562 % ||T1||/||T2|| : 5.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.832042 | | 3 1 | 2 4 | 47 | | -0.511368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.040572 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.053677 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.061721 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.071343 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.035032 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.048851 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.038449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.0995 % / 2.7309 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.511981 | | 3 1 | 2 4 | 47 | | 0.785104 | | 3 1 | 4 4 | 49 | | -0.237441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049578 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056351 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.064217 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.042786 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.035496 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.035509 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.041897 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.047387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2890 % Double Excitation Contribution (+/-): 0.1084 % / 2.6025 % ||T1||/||T2|| : 5.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.958333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.033240 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.059215 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.069262 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.077754 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.039621 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.053684 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.041378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032930 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.2980415552 8.1101232691 2 0.6708781368 18.2555227377 3 0.6746261527 18.3575114382 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.440787636330811 @@ 4 2 -105.067951054760456 @@ 4 3 -105.064203038868328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2115 % Double Excitation Contribution : 10.7885 % ||T1||/||T2|| : 2.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.938845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.087452 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.124150 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.142842 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.166335 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.084299 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.106226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.188904 Printed all double excitations greater than 0.065692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2477 % Double Excitation Contribution : 13.7523 % ||T1||/||T2|| : 2.5043 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 | 40 | | 0.536587 | | 2 3 | 2 1 | 41 | | -0.349888 | | 3 2 | 1 1 | 25 | | 0.536586 | | 3 2 | 2 1 | 26 | | -0.349888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.088505 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.088505 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.104897 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.078628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.185739 Printed all double excitations greater than 0.074168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8869 % Double Excitation Contribution : 8.1131 % ||T1||/||T2|| : 3.3654 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 | 40 | | -0.566966 | | 2 3 | 2 1 | 41 | | 0.355683 | | 3 2 | 1 1 | 25 | | 0.566966 | | 3 2 | 2 1 | 26 | | -0.355683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.057778 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.070801 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.057778 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.070801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056967 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.2975917755 8.0978841397 2 0.6699967717 18.2315395735 3 0.6740122228 18.3408055573 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.441237416071985 @@ 4 2 -105.068832419854871 @@ 4 3 -105.064816968711312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1305 % Double Excitation Contribution (+/-): 0.1066 % / 2.7629 % ||T1||/||T2|| : 5.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.979456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.045454 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.062859 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.071922 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.083994 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.041191 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.055385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1507 % Double Excitation Contribution (+/-): 0.7571 % / 2.0923 % ||T1||/||T2|| : 5.8392 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 | 40 | | -0.566026 | | 2 3 | 2 1 | 41 | | 0.384549 | | 3 2 | 1 1 | 25 | | -0.566025 | | 3 2 | 2 1 | 26 | | 0.384549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.036047 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.036047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2418 % Double Excitation Contribution (+/-): 0.7943 % / 2.9639 % ||T1||/||T2|| : 5.0605 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 | 40 | | 0.579827 | | 2 3 | 2 1 | 41 | | -0.364433 | | 3 2 | 1 1 | 25 | | -0.579828 | | 3 2 | 2 1 | 26 | | 0.364433 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.040529 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.040529 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.044343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038772 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -105.7388291915304137 Iter. 1: Coupled cluster CC3 energy : -105.7502127239513641 Iter. 2: Coupled cluster CC3 energy : -105.7495486837322858 Iter. 3: Coupled cluster CC3 energy : -105.7500843422768781 Iter. 4: Coupled cluster CC3 energy : -105.7504711377921041 Iter. 5: Coupled cluster CC3 energy : -105.7505198361654095 Iter. 6: Coupled cluster CC3 energy : -105.7504758922343626 Iter. 7: Coupled cluster CC3 energy : -105.7504943726353162 Iter. 8: Coupled cluster CC3 energy : -105.7504953046639713 Iter. 9: Coupled cluster CC3 energy : -105.7504927623755862 Iter. 10: Coupled cluster CC3 energy : -105.7504932081207158 Iter. 11: Coupled cluster CC3 energy : -105.7504931658048832 Iter. 12: Coupled cluster CC3 energy : -105.7504930191887098 Iter. 13: Coupled cluster CC3 energy : -105.7504930150566196 CC3 energy converged to within 0.10D-07 is -105.750493015057 Final 2-norm of the CC vector function: 5.67113099D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.3919795374 Total RSTAR energy: -105.7388291915 Total CC3 energy: -105.7504930151 +--------------------------------------------+ ! 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: 20710 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= 0.226758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459647951 3.9719041208 2 0.1629743559 4.4347578134 3 0.2218149911 6.0358929474 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.604528219948349 @@ 1 2 -105.587518659205656 @@ 1 3 -105.528678023917834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3133 % Double Excitation Contribution : 18.6867 % ||T1||/||T2|| : 2.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.608088 | | 1 1 | 2 4 | 86 | | 0.476639 | | 1 1 | 3 4 | 87 | | -0.398293 | | 1 1 | 4 4 | 88 | | 0.193251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.107426 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.198123 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.202413 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091490 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.090473 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.167081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.180348 Printed all double excitations greater than 0.086456 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 : 85.5360 % Double Excitation Contribution : 14.4640 % ||T1||/||T2|| : 2.4318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.479534 | | 1 1 | 2 4 | 86 | | 0.697511 | | 1 1 | 3 4 | 87 | | 0.218154 | | 1 1 | 4 4 | 88 | | 0.292557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.091008 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.164010 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.077540 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.143164 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.089831 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.140372 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.110435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.184971 Printed all double excitations greater than 0.076063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7843 % Double Excitation Contribution : 13.2157 % ||T1||/||T2|| : 2.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.414960 | | 1 1 | 2 4 | 86 | | 0.199204 | | 1 1 | 3 4 | 87 | | 0.688526 | | 1 1 | 4 4 | 88 | | -0.339576 | | 1 1 | 7 4 | 91 | | -0.203020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.087492 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.140258 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.094522 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.145137 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.140764 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.112188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.186316 Printed all double excitations greater than 0.072707 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= 0.221815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145981 3.972347 2 0.162984 4.435030 3 0.221824 6.036140 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 -105.528668936422619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3145 % Double Excitation Contribution : 18.6855 % ||T1||/||T2|| : 2.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.608135 | | 1 1 | 2 4 | 86 | | 0.476609 | | 1 1 | 3 4 | 87 | | -0.398284 | | 1 1 | 4 4 | 88 | | 0.193230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.107415 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.198099 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.202418 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091489 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.090457 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.167084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.180349 Printed all double excitations greater than 0.086453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5447 % Double Excitation Contribution : 14.4553 % ||T1||/||T2|| : 2.4327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.479522 | | 1 1 | 2 4 | 86 | | 0.697580 | | 1 1 | 3 4 | 87 | | 0.218141 | | 1 1 | 4 4 | 88 | | 0.292572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.090959 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.163944 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.077512 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.143101 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.089827 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.140330 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.110403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.184981 Printed all double excitations greater than 0.076040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7918 % Double Excitation Contribution : 13.2082 % ||T1||/||T2|| : 2.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.414983 | | 1 1 | 2 4 | 86 | | 0.199197 | | 1 1 | 3 4 | 87 | | 0.688566 | | 1 1 | 4 4 | 88 | | -0.339585 | | 1 1 | 7 4 | 91 | | -0.203008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.087441 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.140176 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.094487 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.145112 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.140737 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.112180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.186324 Printed all double excitations greater than 0.072686 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= 0.162984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146180 3.977762 2 0.163081 4.437654 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.587412210154127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4476 % Double Excitation Contribution : 18.5524 % ||T1||/||T2|| : 2.0953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.609244 | | 1 1 | 2 4 | 86 | | 0.476489 | | 1 1 | 3 4 | 87 | | -0.398484 | | 1 1 | 4 4 | 88 | | 0.192997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.107046 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.197198 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.201814 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091060 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.089924 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.166325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.180497 Printed all double excitations greater than 0.086145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6737 % Double Excitation Contribution : 14.3263 % ||T1||/||T2|| : 2.4454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.479400 | | 1 1 | 2 4 | 86 | | 0.698540 | | 1 1 | 3 4 | 87 | | 0.217950 | | 1 1 | 4 4 | 88 | | 0.292823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.090312 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.162834 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.077280 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.142310 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.089626 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.139579 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.110017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185120 Printed all double excitations greater than 0.075700 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146235 3.979262 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.604257831320183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4776 % Double Excitation Contribution : 18.5224 % ||T1||/||T2|| : 2.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.609424 | | 1 1 | 2 4 | 86 | | 0.476578 | | 1 1 | 3 4 | 87 | | -0.398473 | | 1 1 | 4 4 | 88 | | 0.192995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.106937 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.196972 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.201655 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.090966 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.089816 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.166180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.180530 Printed all double excitations greater than 0.086075 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.213413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0715532349 1.9470625665 2 0.1563000507 4.2531407307 3 0.2097455221 5.7074659887 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.678939780148809 @@ 1 2 -105.594192964392136 @@ 1 3 -105.540747492938166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1114 % / 0.5523 % ||T1||/||T2|| : 12.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.515683 | | 1 1 | 2 4 | 86 | | -0.452115 | | 1 1 | 3 4 | 87 | | 0.608062 | | 1 1 | 4 4 | 88 | | -0.243193 | | 1 1 | 7 4 | 91 | | -0.260247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022636 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017930 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8719 % Double Excitation Contribution (+/-): 0.1495 % / 3.9786 % ||T1||/||T2|| : 4.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.441917 | | 1 1 | 2 4 | 86 | | 0.743121 | | 1 1 | 3 4 | 87 | | 0.283965 | | 1 1 | 4 4 | 88 | | 0.329426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.107066 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.052079 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.102809 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045890 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.041209 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.047178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0690 % Double Excitation Contribution (+/-): 0.1227 % / 4.8083 % ||T1||/||T2|| : 4.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.653225 | | 1 1 | 2 4 | 86 | | -0.254307 | | 1 1 | 3 4 | 87 | | -0.578854 | | 1 1 | 4 4 | 88 | | 0.233061 | | 1 1 | 7 4 | 91 | | 0.248045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048508 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.133471 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.061703 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.045620 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.064849 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.085230 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.044621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044412 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= 0.209746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071551 1.946998 2 0.156289 4.252836 3 0.209733 5.707125 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.540760038059375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3362 % Double Excitation Contribution (+/-): 0.1114 % / 0.5523 % ||T1||/||T2|| : 12.2335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.515703 | | 1 1 | 2 4 | 86 | | -0.452104 | | 1 1 | 3 4 | 87 | | 0.608059 | | 1 1 | 4 4 | 88 | | -0.243183 | | 1 1 | 7 4 | 91 | | -0.260245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022637 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017930 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8719 % Double Excitation Contribution (+/-): 0.1495 % / 3.9786 % ||T1||/||T2|| : 4.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.441914 | | 1 1 | 2 4 | 86 | | 0.743127 | | 1 1 | 3 4 | 87 | | 0.283946 | | 1 1 | 4 4 | 88 | | 0.329434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.107066 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.052079 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.102808 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045890 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.041209 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.047178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0690 % Double Excitation Contribution (+/-): 0.1227 % / 4.8082 % ||T1||/||T2|| : 4.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.653207 | | 1 1 | 2 4 | 86 | | -0.254301 | | 1 1 | 3 4 | 87 | | -0.578872 | | 1 1 | 4 4 | 88 | | 0.233065 | | 1 1 | 7 4 | 91 | | 0.248052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048507 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.133470 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.061703 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.045619 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.064848 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.085231 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.044621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044412 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= 0.156289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071556 1.947130 2 0.156341 4.254260 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.594151832141250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3386 % Double Excitation Contribution (+/-): 0.1110 % / 0.5504 % ||T1||/||T2|| : 12.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.515813 | | 1 1 | 2 4 | 86 | | -0.452101 | | 1 1 | 3 4 | 87 | | 0.608079 | | 1 1 | 4 4 | 88 | | -0.243089 | | 1 1 | 7 4 | 91 | | -0.260178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022569 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017873 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9143 % Double Excitation Contribution (+/-): 0.1483 % / 3.9374 % ||T1||/||T2|| : 4.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.442074 | | 1 1 | 2 4 | 86 | | 0.743233 | | 1 1 | 3 4 | 87 | | 0.284155 | | 1 1 | 4 4 | 88 | | 0.329445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.106357 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051748 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.102199 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045738 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.041028 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.046924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040426 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071561 1.947273 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.678932054530492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.1103 % / 0.5473 % ||T1||/||T2|| : 12.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.515949 | | 1 1 | 2 4 | 86 | | -0.452078 | | 1 1 | 3 4 | 87 | | 0.608133 | | 1 1 | 4 4 | 88 | | -0.242962 | | 1 1 | 7 4 | 91 | | -0.260079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022465 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017771 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016219 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.300889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1588146537 4.3215665609 2 0.2472057460 6.7268105342 3 0.2962739602 8.0620245615 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.591678361322067 @@ 2 2 -105.503287269022863 @@ 2 3 -105.454219054889492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4780 % Double Excitation Contribution : 17.5220 % ||T1||/||T2|| : 2.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.791408 | | 2 1 | 2 4 | 47 | | -0.435685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092809 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108412 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.145817 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.169682 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.189561 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.099044 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.116012 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.096576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.181635 Printed all double excitations greater than 0.083718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3369 % Double Excitation Contribution : 17.6631 % ||T1||/||T2|| : 2.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.439472 | | 2 1 | 2 4 | 47 | | 0.751986 | | 2 1 | 4 4 | 49 | | -0.188647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140539 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153728 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191778 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092067 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102413 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098923 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.096451 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.097354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.181479 Printed all double excitations greater than 0.084055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8669 % Double Excitation Contribution : 16.1331 % ||T1||/||T2|| : 2.2800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.891451 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.152543 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.183072 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.194457 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.108068 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.131258 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.098662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183158 Printed all double excitations greater than 0.080332 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= 0.296274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158824 4.321814 2 0.247214 6.727043 3 0.296283 8.062264 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.454210273904764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4885 % Double Excitation Contribution : 17.5115 % ||T1||/||T2|| : 2.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.791465 | | 2 1 | 2 4 | 47 | | -0.435701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092775 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108389 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.145757 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.169607 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.189507 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.099015 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.115979 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.096570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.181646 Printed all double excitations greater than 0.083693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3467 % Double Excitation Contribution : 17.6533 % ||T1||/||T2|| : 2.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.439498 | | 2 1 | 2 4 | 47 | | 0.752033 | | 2 1 | 4 4 | 49 | | -0.188647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140489 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153676 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191730 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092048 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102395 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098915 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.096397 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.097320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.181490 Printed all double excitations greater than 0.084032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8750 % Double Excitation Contribution : 16.1250 % ||T1||/||T2|| : 2.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.891496 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.152493 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.183012 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.194408 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.108045 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.131233 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.098653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183167 Printed all double excitations greater than 0.080312 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= 0.247214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158898 4.323841 2 0.247282 6.728884 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.503211067014789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6225 % Double Excitation Contribution : 17.3775 % ||T1||/||T2|| : 2.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.792184 | | 2 1 | 2 4 | 47 | | -0.435924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092343 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108011 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.145042 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.168744 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.188702 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.098538 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.115660 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.096291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.181794 Printed all double excitations greater than 0.083373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4747 % Double Excitation Contribution : 17.5253 % ||T1||/||T2|| : 2.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.439805 | | 2 1 | 2 4 | 47 | | 0.752648 | | 2 1 | 4 4 | 49 | | -0.188742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.139888 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.152988 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191072 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.091689 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102194 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098685 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.095825 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.096771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.181631 Printed all double excitations greater than 0.083726 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159031 4.327451 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159031 4.327445 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 -105.591462339393061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8449 % Double Excitation Contribution : 17.1551 % ||T1||/||T2|| : 2.1975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.793379 | | 2 1 | 2 4 | 47 | | -0.436292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.091636 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.107361 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.143865 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.167322 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.187366 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.097758 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.115127 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.095812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.182038 Printed all double excitations greater than 0.082837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.297211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557866378 4.2391700568 2 0.2429898366 6.6120898019 3 0.2938990729 7.9974005913 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.594706377225179 @@ 2 2 -105.507503178490467 @@ 2 3 -105.456593942168567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3579 % Double Excitation Contribution (+/-): 0.1322 % / 4.5099 % ||T1||/||T2|| : 4.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827955 | | 2 1 | 2 4 | 47 | | -0.500761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045873 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054077 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.073788 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.085547 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.095859 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.049248 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.060384 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.049249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3451 % Double Excitation Contribution (+/-): 0.1280 % / 4.5269 % ||T1||/||T2|| : 4.5258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.497239 | | 2 1 | 2 4 | 47 | | 0.785258 | | 2 1 | 4 4 | 49 | | -0.234403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067281 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076647 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086127 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045236 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.047115 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.056232 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.061566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5707 % Double Excitation Contribution (+/-): 0.1362 % / 4.2931 % ||T1||/||T2|| : 4.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.949978 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.080086 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.094316 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.102559 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.054537 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.065742 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.051991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042092 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= 0.293899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155775 4.238852 2 0.242979 6.611786 3 0.293890 7.997140 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.456603502814758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3578 % Double Excitation Contribution (+/-): 0.1322 % / 4.5099 % ||T1||/||T2|| : 4.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827967 | | 2 1 | 2 4 | 47 | | -0.500742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045871 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054075 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.073790 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.085548 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.095860 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.049248 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.060385 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.049250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3451 % Double Excitation Contribution (+/-): 0.1280 % / 4.5269 % ||T1||/||T2|| : 4.5258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.497215 | | 2 1 | 2 4 | 47 | | 0.785270 | | 2 1 | 4 4 | 49 | | -0.234407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067282 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076648 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086128 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045237 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.047112 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.056230 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.061563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5707 % Double Excitation Contribution (+/-): 0.1362 % / 4.2931 % ||T1||/||T2|| : 4.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.949977 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.080085 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.094315 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.102559 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.054537 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.065742 | | 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.051991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042092 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= 0.242979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155838 4.240576 2 0.243043 6.613525 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.507450449500297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4066 % Double Excitation Contribution (+/-): 0.1311 % / 4.4623 % ||T1||/||T2|| : 4.5574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828126 | | 2 1 | 2 4 | 47 | | -0.500943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045559 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053802 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.073300 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.084948 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.095314 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.048922 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.060149 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.049059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3902 % Double Excitation Contribution (+/-): 0.1269 % / 4.4829 % ||T1||/||T2|| : 4.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.497554 | | 2 1 | 2 4 | 47 | | 0.785316 | | 2 1 | 4 4 | 49 | | -0.234406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.066901 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076198 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.085684 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052408 | | 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045072 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046814 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.055855 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.061228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042941 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155919 4.242777 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.594573828605135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4788 % Double Excitation Contribution (+/-): 0.1295 % / 4.3917 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828452 | | 2 1 | 2 4 | 47 | | -0.501109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045095 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053380 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.072574 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.084072 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.094492 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.048442 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.059804 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.048754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042526 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.300889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1588146537 4.3215665609 2 0.2472057460 6.7268105342 3 0.2962739602 8.0620245615 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.591678361322067 @@ 3 2 -105.503287269022863 @@ 3 3 -105.454219054889478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4780 % Double Excitation Contribution : 17.5220 % ||T1||/||T2|| : 2.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.791408 | | 3 1 | 2 4 | 47 | | -0.435685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092809 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108412 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.145817 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.169682 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.189561 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.099044 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.116012 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.096576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.181635 Printed all double excitations greater than 0.083718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3369 % Double Excitation Contribution : 17.6631 % ||T1||/||T2|| : 2.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.439472 | | 3 1 | 2 4 | 47 | | 0.751986 | | 3 1 | 4 4 | 49 | | -0.188647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140539 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153728 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191778 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092067 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102413 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098923 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.096451 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.097354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.181479 Printed all double excitations greater than 0.084055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8669 % Double Excitation Contribution : 16.1331 % ||T1||/||T2|| : 2.2800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.891451 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.152543 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.183072 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.194457 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.108068 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.131258 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.098662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183158 Printed all double excitations greater than 0.080332 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= 0.296274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158824 4.321814 2 0.247214 6.727043 3 0.296283 8.062264 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.454210273904735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4885 % Double Excitation Contribution : 17.5115 % ||T1||/||T2|| : 2.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.791465 | | 3 1 | 2 4 | 47 | | -0.435701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092775 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108389 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.145757 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.169607 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.189507 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.099015 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.115979 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.096570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.181646 Printed all double excitations greater than 0.083693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3467 % Double Excitation Contribution : 17.6533 % ||T1||/||T2|| : 2.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.439498 | | 3 1 | 2 4 | 47 | | 0.752033 | | 3 1 | 4 4 | 49 | | -0.188647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140489 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153676 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191730 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092048 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102395 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098915 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.096397 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.097320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.181490 Printed all double excitations greater than 0.084032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8750 % Double Excitation Contribution : 16.1250 % ||T1||/||T2|| : 2.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.891496 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.152493 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.183012 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.194408 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.108045 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.131233 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.098653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183167 Printed all double excitations greater than 0.080312 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= 0.247214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158898 4.323841 2 0.247282 6.728884 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.503211067014789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6225 % Double Excitation Contribution : 17.3775 % ||T1||/||T2|| : 2.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.792184 | | 3 1 | 2 4 | 47 | | -0.435924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092343 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108011 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.145042 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.168744 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.188702 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.098538 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.115660 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.096291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.181794 Printed all double excitations greater than 0.083373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4747 % Double Excitation Contribution : 17.5253 % ||T1||/||T2|| : 2.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.439805 | | 3 1 | 2 4 | 47 | | 0.752648 | | 3 1 | 4 4 | 49 | | -0.188742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.139888 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.152988 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191072 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.091689 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102194 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098685 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.095825 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.096771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.181631 Printed all double excitations greater than 0.083726 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159031 4.327451 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159031 4.327445 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 -105.591462339393061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8449 % Double Excitation Contribution : 17.1551 % ||T1||/||T2|| : 2.1975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.793379 | | 3 1 | 2 4 | 47 | | -0.436292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.091636 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.107361 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.143865 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.167322 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.187366 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.097758 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.115127 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.095812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.182038 Printed all double excitations greater than 0.082837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.297211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557866378 4.2391700568 2 0.2429898366 6.6120898019 3 0.2938990729 7.9974005913 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.594706377225194 @@ 3 2 -105.507503178490467 @@ 3 3 -105.456593942168539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3579 % Double Excitation Contribution (+/-): 0.1322 % / 4.5099 % ||T1||/||T2|| : 4.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827955 | | 3 1 | 2 4 | 47 | | -0.500761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045873 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054077 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.073788 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.085547 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.095859 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.049248 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.060384 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.049249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3451 % Double Excitation Contribution (+/-): 0.1280 % / 4.5269 % ||T1||/||T2|| : 4.5258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.497239 | | 3 1 | 2 4 | 47 | | 0.785258 | | 3 1 | 4 4 | 49 | | -0.234403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067281 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076647 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086127 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045236 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.047115 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.056232 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.061566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5707 % Double Excitation Contribution (+/-): 0.1362 % / 4.2931 % ||T1||/||T2|| : 4.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.949978 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.080086 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.094316 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.102559 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.054537 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.065742 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.051991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042092 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= 0.293899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155775 4.238852 2 0.242979 6.611786 3 0.293890 7.997140 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.456603502814730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3578 % Double Excitation Contribution (+/-): 0.1322 % / 4.5099 % ||T1||/||T2|| : 4.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827967 | | 3 1 | 2 4 | 47 | | -0.500742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045871 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054075 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.073790 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.085548 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.095860 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.049248 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.060385 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.049250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3451 % Double Excitation Contribution (+/-): 0.1280 % / 4.5269 % ||T1||/||T2|| : 4.5258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.497215 | | 3 1 | 2 4 | 47 | | 0.785270 | | 3 1 | 4 4 | 49 | | -0.234407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067282 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076648 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086128 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045237 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.047112 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.056230 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.061563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5707 % Double Excitation Contribution (+/-): 0.1362 % / 4.2931 % ||T1||/||T2|| : 4.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.949977 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.080085 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.094315 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.102559 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.054537 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.065742 | | 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.051991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042092 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= 0.242979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155838 4.240576 2 0.243043 6.613525 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.507450449500297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4066 % Double Excitation Contribution (+/-): 0.1311 % / 4.4623 % ||T1||/||T2|| : 4.5574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828126 | | 3 1 | 2 4 | 47 | | -0.500943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045559 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053802 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.073300 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.084948 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.095314 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.048922 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.060149 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.049059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3902 % Double Excitation Contribution (+/-): 0.1269 % / 4.4829 % ||T1||/||T2|| : 4.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.497554 | | 3 1 | 2 4 | 47 | | 0.785316 | | 3 1 | 4 4 | 49 | | -0.234406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.066901 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076198 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.085684 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052408 | | 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045072 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046814 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.055855 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.061228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042941 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155919 4.242777 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.594573828605149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4788 % Double Excitation Contribution (+/-): 0.1295 % / 4.3917 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828452 | | 3 1 | 2 4 | 47 | | -0.501109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045095 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053380 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.072574 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.084072 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.094492 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.048442 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.059804 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.048754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.674626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2932186731 7.9788859709 2 0.5568615401 15.1529733190 3 0.6442859446 17.5319123807 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.457274341969850 @@ 4 2 -105.193631474972733 @@ 4 3 -105.106207070414598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4051 % Double Excitation Contribution : 17.5949 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.902187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.109412 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.167770 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.194303 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.217431 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.112992 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.129684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.181554 Printed all double excitations greater than 0.083893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0490 % Double Excitation Contribution : 96.9510 % ||T1||/||T2|| : 0.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.143188 | | 4 1 | 2 4 | 20 | | -0.077125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.320134 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.377203 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.377203 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.400885 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.209208 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.210796 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.321530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8751 Printed all single excitations greater than 0.034923 Printed all double excitations greater than 0.196927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3436 % Double Excitation Contribution : 74.6564 % ||T1||/||T2|| : 0.5826 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 | 40 | | 0.269197 | | 2 3 | 2 1 | 41 | | -0.146681 | | 3 2 | 1 1 | 25 | | 0.269197 | | 3 2 | 2 1 | 26 | | -0.146681 | | 4 1 | 1 4 | 19 | | 0.171430 | | 4 1 | 2 4 | 20 | | -0.178340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.347876 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.242864 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.242864 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.306634 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.242044 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.462261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.100685 Printed all double excitations greater than 0.172808 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= 0.644286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293269 7.980268 2 0.558747 15.204290 3 0.645732 17.571264 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= 0.645732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293267 7.980198 2 0.558658 15.201868 3 0.645666 17.569459 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.104827257096332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5112 % Double Excitation Contribution : 17.4888 % ||T1||/||T2|| : 2.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.902771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.109201 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.167102 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.193502 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.216761 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.112631 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.129405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.181671 Printed all double excitations greater than 0.083639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1005 % Double Excitation Contribution : 96.8995 % ||T1||/||T2|| : 0.1789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.143897 | | 4 1 | 2 4 | 20 | | -0.078443 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.317128 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.375518 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.375518 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.401185 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.209925 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.211277 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.323623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8740 Printed all single excitations greater than 0.035217 Printed all double excitations greater than 0.196875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1310 % Double Excitation Contribution : 70.8690 % ||T1||/||T2|| : 0.6411 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 | 40 | | 0.294748 | | 2 3 | 2 1 | 41 | | -0.162943 | | 3 2 | 1 1 | 25 | | 0.294748 | | 3 2 | 2 1 | 26 | | -0.162943 | | 4 1 | 1 4 | 19 | | 0.166538 | | 4 1 | 2 4 | 20 | | -0.178005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.331927 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.234874 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.234874 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.298176 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.234868 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.448093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.107946 Printed all double excitations greater than 0.168367 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= 0.558658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293407 7.984006 2 0.563740 15.340158 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= 0.563740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293397 7.983736 2 0.563456 15.332425 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= 0.563456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293397 7.983751 2 0.563472 15.332861 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.187020714702768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7878 % Double Excitation Contribution : 17.2122 % ||T1||/||T2|| : 2.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.904286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.108578 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.165379 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.191447 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.214968 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.111668 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.128681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.181976 Printed all double excitations greater than 0.082975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2418 % Double Excitation Contribution : 96.7582 % ||T1||/||T2|| : 0.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.145724 | | 4 1 | 2 4 | 20 | | -0.081995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.309392 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.371013 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.371013 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.401802 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.211989 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.212502 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.329238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8712 Printed all single excitations greater than 0.036010 Printed all double excitations greater than 0.196732 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293783 7.994231 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293782 7.994214 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 -105.456711046212405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5250 % Double Excitation Contribution : 16.4750 % ||T1||/||T2|| : 2.2516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.908319 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.106876 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.160796 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.185954 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.210105 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.109016 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.126647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.182784 Printed all double excitations greater than 0.081179 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.674012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2937162804 7.9924265559 2 0.5716444625 15.5552370998 3 0.6064626961 16.5026894327 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.456776734611694 @@ 4 2 -105.178848552583943 @@ 4 3 -105.144030318952773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8998 % Double Excitation Contribution (+/-): 0.1456 % / 4.9546 % ||T1||/||T2|| : 4.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.968221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.058810 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.089387 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.103217 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.115697 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.059340 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.069639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8651 % Double Excitation Contribution (+/-): 0.2360 % / 96.8989 % ||T1||/||T2|| : 0.1717 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 | 40 | | -0.094771 | | 2 3 | 2 1 | 41 | | 0.070225 | | 3 2 | 1 1 | 25 | | 0.094771 | | 3 2 | 2 1 | 26 | | -0.070225 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.415500 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.454413 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.219807 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.454413 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.428973 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.219807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.033853 Printed all double excitations greater than 0.197114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6971 % Double Excitation Contribution (+/-): 0.6271 % / 66.6757 % ||T1||/||T2|| : 0.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.494112 | | 4 1 | 2 4 | 20 | | -0.283813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.321788 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.319190 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.246964 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.534919 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.229513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.114363 Printed all double excitations greater than 0.164077 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= 0.606463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293805 7.994845 2 0.576387 15.684283 3 0.609308 16.580107 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= 0.609308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293809 7.994942 2 0.576197 15.679107 3 0.609190 16.576912 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= 0.609190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293809 7.994937 2 0.576204 15.679318 3 0.609195 16.577035 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.141298166540423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9839 % Double Excitation Contribution (+/-): 0.1434 % / 4.8727 % ||T1||/||T2|| : 4.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.968647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.058477 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.088460 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.102103 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.114708 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.058782 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.069227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1783 % Double Excitation Contribution (+/-): 0.2473 % / 96.5744 % ||T1||/||T2|| : 0.1812 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 | 40 | | -0.099777 | | 2 3 | 2 1 | 41 | | 0.074016 | | 3 2 | 1 1 | 25 | | 0.099777 | | 3 2 | 2 1 | 26 | | -0.074016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.409311 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.452356 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.220756 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.452356 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.431554 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.220756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.035656 Printed all double excitations greater than 0.196796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8964 % Double Excitation Contribution (+/-): 0.6362 % / 66.4675 % ||T1||/||T2|| : 0.7002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.491714 | | 4 1 | 2 4 | 20 | | -0.291325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.322661 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.317501 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.247806 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.533481 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.230056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.114711 Printed all double excitations greater than 0.163834 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= 0.576204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293843 7.995884 2 0.578401 15.739080 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= 0.578401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293853 7.996141 2 0.578261 15.735274 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= 0.578261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293852 7.996125 2 0.578270 15.735517 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.172223405523539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution (+/-): 0.1425 % / 4.8350 % ||T1||/||T2|| : 4.3693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.968843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.058322 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.088026 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.101595 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.114229 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.058510 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.069065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3326 % Double Excitation Contribution (+/-): 0.2524 % / 96.4150 % ||T1||/||T2|| : 0.1857 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 | 40 | | -0.102150 | | 2 3 | 2 1 | 41 | | 0.075816 | | 3 2 | 1 1 | 25 | | 0.102150 | | 3 2 | 2 1 | 26 | | -0.075816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.406401 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.451366 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.221228 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.451366 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.432673 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.221228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.036511 Printed all double excitations greater than 0.196639 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294176 8.004944 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294177 8.004972 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.456315686802967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3000 % Double Excitation Contribution (+/-): 0.1358 % / 4.5642 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.970252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.057128 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.084943 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.097896 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.110825 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.056566 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.067681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.3919795374 Total MP2 energy: -105.7386741787 Total CC2 energy: -105.7430597556 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1567211 | 4.26460 | 34396.304 | 92.26 | | ^1A1 | 2 | 0.1584494 | 4.31163 | 34775.629 | 92.50 | | ^1A1 | 3 | 0.2192023 | 5.96480 | 48109.347 | 92.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0716286 | 1.94911 | 15720.657 | 99.43 | | ^3A1 | 2 | 0.1537726 | 4.18437 | 33749.187 | 97.79 | | ^3A1 | 3 | 0.2060436 | 5.60673 | 45221.335 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1558545 | 4.24102 | 34206.104 | 89.91 | | ^1B1 | 2 | 0.2446310 | 6.65675 | 53690.308 | 90.03 | | ^1B1 | 3 | 0.2958700 | 8.05103 | 64935.949 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1544909 | 4.20391 | 33906.839 | 97.61 | | ^3B1 | 2 | 0.2393117 | 6.51200 | 52522.856 | 97.46 | | ^3B1 | 3 | 0.2953611 | 8.03718 | 64824.262 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1558545 | 4.24102 | 34206.104 | 89.91 | | ^1B2 | 2 | 0.2446310 | 6.65675 | 53690.308 | 90.03 | | ^1B2 | 3 | 0.2958700 | 8.05103 | 64935.949 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1544909 | 4.20391 | 33906.839 | 97.61 | | ^3B2 | 2 | 0.2393117 | 6.51200 | 52522.856 | 97.46 | | ^3B2 | 3 | 0.2953611 | 8.03718 | 64824.262 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2928974 | 7.97014 | 64283.558 | 91.10 | | ^1A2 | 2 | 0.6152464 | 16.74171 | 135030.986 | 88.14 | | ^1A2 | 3 | 0.6166380 | 16.77957 | 135336.400 | 88.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2954587 | 8.03984 | 64845.699 | 97.75 | | ^3A2 | 2 | 0.6144103 | 16.71896 | 134847.477 | 94.87 | | ^3A2 | 3 | 0.6170108 | 16.78972 | 135418.212 | 94.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5863386595 2 ^1A1 -105.5846103298 3 ^1A1 -105.5238574402 1 ^3A1 -105.6714311692 2 ^3A1 -105.5892871419 3 ^3A1 -105.5370161900 1 ^1B1 -105.5872052761 2 ^1B1 -105.4984287101 3 ^1B1 -105.4471897997 1 ^3B1 -105.5885688291 2 ^3B1 -105.5037480136 3 ^3B1 -105.4476986810 1 ^1B2 -105.5872052761 2 ^1B2 -105.4984287101 3 ^1B2 -105.4471897997 1 ^3B2 -105.5885688291 2 ^3B2 -105.5037480136 3 ^3B2 -105.4476986810 1 ^1A2 -105.4501623128 2 ^1A2 -105.1278133078 3 ^1A2 -105.1264217407 1 ^3A2 -105.4476010087 2 ^3A2 -105.1286494373 3 ^3A2 -105.1260489782 Total SCF energy: -105.3919795374 Total RSTAR energy: -105.7430597556 Total CCSD energy: -105.7388291915 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1566067 | 4.26148 | 34371.193 | 87.49 | | ^1A1 | 2 | 0.1682310 | 4.57780 | 36922.431 | 90.67 | | ^1A1 | 3 | 0.2267583 | 6.17041 | 49767.688 | 91.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0680897 | 1.85282 | 14943.970 | 99.46 | | ^3A1 | 2 | 0.1586044 | 4.31585 | 34809.651 | 97.50 | | ^3A1 | 3 | 0.2134127 | 5.80726 | 46838.677 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1636590 | 4.45339 | 35918.992 | 88.69 | | ^1B1 | 2 | 0.2519095 | 6.85481 | 55287.738 | 88.51 | | ^1B1 | 3 | 0.3008893 | 8.18762 | 66037.574 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1588728 | 4.32315 | 34868.541 | 97.24 | | ^3B1 | 2 | 0.2462087 | 6.69968 | 54036.562 | 97.17 | | ^3B1 | 3 | 0.2972112 | 8.08753 | 65230.318 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1636590 | 4.45339 | 35918.992 | 88.69 | | ^1B2 | 2 | 0.2519095 | 6.85481 | 55287.738 | 88.51 | | ^1B2 | 3 | 0.3008893 | 8.18762 | 66037.574 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1588728 | 4.32315 | 34868.541 | 97.24 | | ^3B2 | 2 | 0.2462087 | 6.69968 | 54036.562 | 97.17 | | ^3B2 | 3 | 0.2972112 | 8.08753 | 65230.318 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2980416 | 8.11012 | 65412.560 | 89.21 | | ^1A2 | 2 | 0.6708781 | 18.25552 | 147240.730 | 86.25 | | ^1A2 | 3 | 0.6746262 | 18.35751 | 148063.325 | 91.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2975918 | 8.09788 | 65313.845 | 97.13 | | ^3A2 | 2 | 0.6699968 | 18.23154 | 147047.293 | 97.15 | | ^3A2 | 3 | 0.6740122 | 18.34081 | 147928.583 | 96.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5822225098 2 ^1A1 -105.5705982149 3 ^1A1 -105.5120709179 1 ^3A1 -105.6707394538 2 ^3A1 -105.5802247522 3 ^3A1 -105.5254164732 1 ^1B1 -105.5751702211 2 ^1B1 -105.4869197201 3 ^1B1 -105.4379398612 1 ^3B1 -105.5799564295 2 ^3B1 -105.4926204965 3 ^3B1 -105.4416179920 1 ^1B2 -105.5751702211 2 ^1B2 -105.4869197201 3 ^1B2 -105.4379398612 1 ^3B2 -105.5799564295 2 ^3B2 -105.4926204965 3 ^3B2 -105.4416179920 1 ^1A2 -105.4407876363 2 ^1A2 -105.0679510548 3 ^1A2 -105.0642030389 1 ^3A2 -105.4412374161 2 ^3A2 -105.0688324199 3 ^3A2 -105.0648169687 Total SCF energy: -105.3919795374 Total RSTAR energy: -105.7388291915 Total CC3 energy: -105.7504930151 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1462352 | 3.97926 | 32094.913 | 81.48 | | ^1A1 | 2 | 0.1630808 | 4.43765 | 35792.099 | 85.67 | | ^1A1 | 3 | 0.2218241 | 6.03614 | 48684.757 | 86.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0715610 | 1.94727 | 15705.815 | 99.34 | | ^3A1 | 2 | 0.1563412 | 4.25426 | 34312.923 | 95.91 | | ^3A1 | 3 | 0.2097330 | 5.70712 | 46031.067 | 95.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1590307 | 4.32744 | 34903.199 | 82.84 | | ^1B1 | 2 | 0.2472819 | 6.72888 | 54272.114 | 82.47 | | ^1B1 | 3 | 0.2962827 | 8.06226 | 65026.545 | 83.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1559192 | 4.24278 | 34220.306 | 95.48 | | ^3B1 | 2 | 0.2430426 | 6.61352 | 53341.677 | 95.39 | | ^3B1 | 3 | 0.2938895 | 7.99714 | 64501.292 | 95.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1590307 | 4.32744 | 34903.199 | 82.84 | | ^1B2 | 2 | 0.2472819 | 6.72888 | 54272.114 | 82.47 | | ^1B2 | 3 | 0.2962827 | 8.06226 | 65026.545 | 83.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1559192 | 4.24278 | 34220.306 | 95.48 | | ^3B2 | 2 | 0.2430426 | 6.61352 | 53341.677 | 95.39 | | ^3B2 | 3 | 0.2938895 | 7.99714 | 64501.292 | 95.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2937820 | 7.99421 | 64477.689 | 83.52 | | ^1A2 | 2 | 0.5634723 | 15.33286 | 123667.874 | 3.24 | | ^1A2 | 3 | 0.6456658 | 17.56946 | 141707.253 | 29.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2941773 | 8.00497 | 64564.460 | 95.30 | | ^3A2 | 2 | 0.5782696 | 15.73552 | 126915.508 | 3.33 | | ^3A2 | 3 | 0.6091948 | 16.57704 | 133702.814 | 32.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.6042578313 2 ^1A1 -105.5874122102 3 ^1A1 -105.5286689364 1 ^3A1 -105.6789320545 2 ^3A1 -105.5941518321 3 ^3A1 -105.5407600381 1 ^1B1 -105.5914623394 2 ^1B1 -105.5032110670 3 ^1B1 -105.4542102739 1 ^3B1 -105.5945738286 2 ^3B1 -105.5074504495 3 ^3B1 -105.4566035028 1 ^1B2 -105.5914623394 2 ^1B2 -105.5032110670 3 ^1B2 -105.4542102739 1 ^3B2 -105.5945738286 2 ^3B2 -105.5074504495 3 ^3B2 -105.4566035028 1 ^1A2 -105.4567110462 2 ^1A2 -105.1870207147 3 ^1A2 -105.1048272571 1 ^3A2 -105.4563156868 2 ^3A2 -105.1722234055 3 ^3A2 -105.1412981665 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 19055.132 1915.224 Date and time (Linux) : Wed Oct 9 17:18:57 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 17 minutes 37 seconds Total wall time used in DALTON: 31 minutes 56 seconds Date and time (Linux) : Wed Oct 9 17:18:57 2019 Host name : nazare063.cluster