************************************************************************ *************** 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 16:36:35 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 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-pVDZ 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 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.37757565 Isotope 1 3 : 0.00000000 0.00000000 -1.02242435 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.812233 0.000000 1.000000 0.000000 IC 2.812233 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179707.34 MHz ( 5.994392 cm-1) @ Nuclear repulsion energy : 19.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 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 0.33090780 0.84108367 2.80555312 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 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 -26.387653 -3.002328 -1.323346 -0.491191 -0.179077 -0.105605 Huckel EWMO eigenvalues for symmetry : 2 -0.746151 -0.113849 Huckel EWMO eigenvalues for symmetry : 3 -0.746151 -0.113849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:36:35 2019 Host name : nazare076.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 ) @ 1 -105.085442270 2.20D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.923125 @ MULPOP Li 0.52; F -0.52; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.315229028 5.27D-01 -2.30D-01 4 1 1 0 Virial theorem: -V/T = 1.940706 @ MULPOP Li 0.48; F -0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.372081542 2.45D-01 -5.69D-02 4 1 1 0 Virial theorem: -V/T = 1.941707 @ MULPOP Li 0.45; F -0.45; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.401950648 2.50D-01 -2.99D-02 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.949031 @ MULPOP Li 0.35; F -0.35; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.419066804 1.34D-01 -1.71D-02 4 1 1 0 Virial theorem: -V/T = 1.947663 @ MULPOP Li 0.33; F -0.33; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.425964541 1.56D-01 -6.90D-03 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.952254 @ MULPOP Li 0.26; F -0.26; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.432443754 5.40D-02 -6.48D-03 4 1 1 0 Virial theorem: -V/T = 1.952259 @ MULPOP Li 0.20; F -0.20; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.432612521 4.00D-02 -1.69D-04 4 1 1 0 Virial theorem: -V/T = 1.953669 @ MULPOP Li 0.19; F -0.19; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -105.432801617 6.05D-03 -1.89D-04 4 1 1 0 Virial theorem: -V/T = 1.953318 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 10 -105.432817564 2.73D-03 -1.59D-05 4 1 1 0 Virial theorem: -V/T = 1.953518 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 11 -105.432818194 2.82D-04 -6.30D-07 4 1 1 0 Virial theorem: -V/T = 1.953497 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 12 -105.432818211 5.13D-05 -1.74D-08 4 1 1 0 Virial theorem: -V/T = 1.953490 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 13 -105.432818211 1.63D-05 -4.57D-10 4 1 1 0 Virial theorem: -V/T = 1.953490 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 14 -105.432818212 1.28D-06 -1.44D-11 4 1 1 0 Virial theorem: -V/T = 1.953490 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 15 -105.432818212 3.20D-07 -4.26D-13 4 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -105.432818211501 3.20D-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 -26.34156448 -3.03383283 -1.44303882 -0.28421426 0.03840437 0.06766472 0.15604560 0.34720194 0.35721847 0.42083181 0.73450411 1.88798385 2.45942204 3.82310632 4.60886053 7.99251496 2 B1 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694 3.66412756 3 B2 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694 3.66412756 4 A2 0.35721847 3.82310632 E(LUMO) : 0.03840437 au (symmetry 1) - E(HOMO) : -0.28421426 au (symmetry 1) ------------------------------------------ gap : 0.32261863 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.043 0.011 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.432818211501 @ Nuclear repulsion: 19.285714285714 @ Electronic energy: -124.718532497216 @ Final gradient norm: 0.000000319568 Date and time (Linux) : Wed Oct 9 16:36:35 2019 Host name : nazare076.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 -0.0008 -0.8553 0.4518 -0.6961 0.2214 -0.3754 -0.0647 2 Li :s -0.0026 -0.0039 0.0222 -0.5859 -0.0464 -0.4842 0.7184 3 Li :s 0.0002 0.0096 0.0137 -0.2840 -0.6457 1.1853 -1.2740 4 Li :pz -0.0004 -0.0118 -0.0603 0.3965 -0.1640 0.0725 -0.5448 5 Li :pz 0.0001 0.0083 0.0216 -0.2292 0.8468 0.5874 0.4802 6 Li :dxx 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623 7 Li :dyy 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623 8 Li :dzz 0.0005 0.0037 -0.0088 0.0335 0.0607 -0.1130 0.1257 9 F :s -1.0012 0.0006 -0.0121 0.0607 -0.0219 0.0211 -0.0065 10 F :s -0.0084 -0.3724 -0.9641 0.4411 -0.1143 0.0560 -0.0180 11 F :s 0.0045 0.1948 0.0037 -0.2271 0.1669 -0.1660 0.2369 12 F :pz 0.0019 0.2527 -0.1840 -0.9728 0.2979 -0.3765 -0.2856 13 F :pz -0.0014 -0.1440 0.0123 0.1337 -0.0399 0.1063 -0.1452 14 F :dxx 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045 15 F :dyy 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045 16 F :dzz 0.0008 -0.0227 0.0002 0.0154 0.0015 0.0010 -0.0063 Orbital 8 9 10 11 12 13 14 1 Li :s 0.6297 -0.0000 -0.0213 1.4639 -0.8938 -2.4454 -0.0000 2 Li :s 0.8508 -0.0000 0.3404 4.8173 -2.0313 -5.5776 -0.0000 3 Li :s -0.7420 -0.0000 -0.3398 0.1636 -0.0778 0.4698 0.0000 4 Li :pz 1.4107 -0.0000 0.6409 0.6716 0.6964 -0.7177 0.0000 5 Li :pz -0.6998 0.0000 -0.1921 -0.2601 -0.1728 0.2797 -0.0000 6 Li :dxx 0.1052 -0.4993 -0.2268 -1.2757 0.4300 1.0668 0.0466 7 Li :dyy 0.1052 0.4993 -0.2268 -1.2757 0.4300 1.0668 -0.0466 8 Li :dzz 0.0327 0.0000 0.7751 -1.0699 0.8753 1.0926 0.0000 9 F :s -0.0263 -0.0000 0.0509 -0.0197 0.2513 -0.7123 -0.0000 10 F :s -0.4164 -0.0000 0.0894 -0.2249 1.1306 -2.7329 -0.0000 11 F :s -0.4471 0.0000 -0.7555 -0.6883 -1.4765 4.9881 0.0000 12 F :pz 0.2656 -0.0000 -0.3669 0.1538 1.2085 0.3644 -0.0000 13 F :pz -0.2156 0.0000 -0.2914 -0.2408 -2.1898 -1.1334 -0.0000 14 F :dxx -0.0066 -0.0085 0.0151 0.0014 0.0820 -0.0599 -0.5014 15 F :dyy -0.0066 0.0085 0.0151 0.0014 0.0820 -0.0599 0.5014 16 F :dzz -0.0019 0.0000 0.0168 -0.0148 0.0052 -0.2738 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318 2 Li :px 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721 3 Li :dxz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335 4 F :px -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929 5 F :px -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026 6 F :dxz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318 2 Li :py 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721 3 Li :dyz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335 4 F :py -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929 5 F :py -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026 6 F :dyz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9986 -0.0933 2 F :dxy -0.0169 1.0028 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:36:35 2019 Host name : nazare076.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 : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -105.7115046600343220 Iter. 1: Coupled cluster CC2 energy : -105.7080231320388037 Iter. 2: Coupled cluster CC2 energy : -105.7196647504095210 Iter. 3: Coupled cluster CC2 energy : -105.7240950540152511 Iter. 4: Coupled cluster CC2 energy : -105.7242680836800020 Iter. 5: Coupled cluster CC2 energy : -105.7234131639003181 Iter. 6: Coupled cluster CC2 energy : -105.7238488617710743 Iter. 7: Coupled cluster CC2 energy : -105.7240154414797217 Iter. 8: Coupled cluster CC2 energy : -105.7239440454150525 Iter. 9: Coupled cluster CC2 energy : -105.7239262875617527 Iter. 10: Coupled cluster CC2 energy : -105.7239228498582833 Iter. 11: Coupled cluster CC2 energy : -105.7239215481685761 Iter. 12: Coupled cluster CC2 energy : -105.7239221038064017 Iter. 13: Coupled cluster CC2 energy : -105.7239231491932259 Iter. 14: Coupled cluster CC2 energy : -105.7239236991830893 Iter. 15: Coupled cluster CC2 energy : -105.7239236260778341 Iter. 16: Coupled cluster CC2 energy : -105.7239236757510099 Iter. 17: Coupled cluster CC2 energy : -105.7239236500592057 Iter. 18: Coupled cluster CC2 energy : -105.7239236706790564 Iter. 19: Coupled cluster CC2 energy : -105.7239236654323804 CC2 energy converged to within 0.10D-07 is -105.723923665432 Final 2-norm of the CC vector function: 1.28352174D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4328182115 Total MP2 energy: -105.7115046600 Total CC2 energy: -105.7239236654 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1318486313 3.5877837642 2 0.1636419791 4.4529247655 3 0.1992410164 5.4216238468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.592075034119389 @@ 1 2 -105.560281686356618 @@ 1 3 -105.524682649065198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8136 % Double Excitation Contribution : 12.1864 % ||T1||/||T2|| : 2.6844 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 | 37 | | 0.797110 | | 1 1 | 2 4 | 38 | | 0.464898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.209091 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.106167 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.083277 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.073961 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.128682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.187418 Printed all double excitations greater than 0.069818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9824 % Double Excitation Contribution : 11.0176 % ||T1||/||T2|| : 2.8419 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 | 37 | | -0.599903 | | 1 1 | 2 4 | 38 | | 0.660476 | | 1 1 | 4 4 | 40 | | 0.253908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.129187 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.222602 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.126582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.188661 Printed all double excitations greater than 0.066386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9916 % Double Excitation Contribution : 11.0084 % ||T1||/||T2|| : 2.8432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 4 | 39 | | 0.918237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.074294 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.083388 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.166551 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.139392 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.109539 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.066625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.188671 Printed all double excitations greater than 0.066358 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0398439086 1.0842079064 2 0.1370635429 3.7296887281 3 0.1906796695 5.1886577483 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.684079756795029 @@ 1 2 -105.586860122491359 @@ 1 3 -105.533243995914390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3385 % Double Excitation Contribution (+/-): 0.1055 % / 0.5560 % ||T1||/||T2|| : 12.2544 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 | 37 | | 0.757953 | | 1 1 | 2 4 | 38 | | -0.355708 | | 1 1 | 3 4 | 39 | | -0.522100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.039171 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024678 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.023235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1365 % Double Excitation Contribution (+/-): 0.3189 % / 3.5446 % ||T1||/||T2|| : 4.9883 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 | 37 | | 0.419359 | | 1 1 | 2 4 | 38 | | 0.871390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.151822 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.046351 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.041877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196098 Printed all double excitations greater than 0.039312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6225 % Double Excitation Contribution (+/-): 0.3302 % / 4.0473 % ||T1||/||T2|| : 4.6738 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 | 37 | | 0.451689 | | 1 1 | 2 4 | 38 | | -0.230174 | | 1 1 | 3 4 | 39 | | 0.828691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.135746 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.097293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041845 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1283301399 3.4920407429 2 0.2558867973 6.9630339550 3 0.4005853439 10.9004817025 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.595593525517970 @@ 2 2 -105.468036868153703 @@ 2 3 -105.323338321505375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9502 % Double Excitation Contribution : 17.0498 % ||T1||/||T2|| : 2.2057 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 | 16 | | 0.883553 | | 2 1 | 2 4 | 17 | | -0.218442 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.249784 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.233399 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.113964 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.091833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.182154 Printed all double excitations greater than 0.082583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2896 % Double Excitation Contribution : 13.7104 % ||T1||/||T2|| : 2.5087 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 | 16 | | 0.196636 | | 2 1 | 2 4 | 17 | | 0.904107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.207567 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.155443 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.149820 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.079545 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.087802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.185784 Printed all double excitations greater than 0.074055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8028 % Double Excitation Contribution : 12.1972 % ||T1||/||T2|| : 2.6830 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 | 18 | | 0.931559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.192004 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.171648 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.110582 | | 2 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.071133 | | 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.078338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.187406 Printed all double excitations greater than 0.069849 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1292097501 3.5159761546 2 0.2476905302 6.7400021827 3 0.3976049932 10.8193822339 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.594713915295813 @@ 2 2 -105.476233135221520 @@ 2 3 -105.326318672227529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7785 % Double Excitation Contribution (+/-): 0.3160 % / 3.9054 % ||T1||/||T2|| : 4.7632 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 | 16 | | 0.937500 | | 2 1 | 2 4 | 17 | | -0.278488 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.116474 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.106669 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059400 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.049102 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.041351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6471 % Double Excitation Contribution (+/-): 0.2586 % / 3.0943 % ||T1||/||T2|| : 5.3689 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 | 16 | | 0.235297 | | 2 1 | 2 4 | 17 | | 0.951386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.091671 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079437 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.045291 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.042762 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.048439 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.047173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9830 % Double Excitation Contribution (+/-): 0.2569 % / 2.7601 % ||T1||/||T2|| : 5.6697 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 | 18 | | -0.980850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.092605 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087405 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.050550 | | 2 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.038459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034739 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1283301399 3.4920407429 2 0.2558867973 6.9630339550 3 0.4005853439 10.9004817025 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.595593525517970 @@ 3 2 -105.468036868153703 @@ 3 3 -105.323338321505375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9502 % Double Excitation Contribution : 17.0498 % ||T1||/||T2|| : 2.2057 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 | 16 | | 0.883553 | | 3 1 | 2 4 | 17 | | -0.218442 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.249784 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.233399 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.113964 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.091833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.182154 Printed all double excitations greater than 0.082583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2896 % Double Excitation Contribution : 13.7104 % ||T1||/||T2|| : 2.5087 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 | 16 | | 0.196636 | | 3 1 | 2 4 | 17 | | 0.904107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.207567 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.155443 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.149820 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.079545 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.087802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.185784 Printed all double excitations greater than 0.074055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8028 % Double Excitation Contribution : 12.1972 % ||T1||/||T2|| : 2.6830 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 | 18 | | 0.931559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.192004 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.171648 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.110582 | | 3 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.071133 | | 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.078338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.187406 Printed all double excitations greater than 0.069849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1292097501 3.5159761546 2 0.2476905302 6.7400021827 3 0.3976049932 10.8193822339 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.594713915295813 @@ 3 2 -105.476233135221506 @@ 3 3 -105.326318672227529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7785 % Double Excitation Contribution (+/-): 0.3160 % / 3.9054 % ||T1||/||T2|| : 4.7632 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 | 16 | | 0.937500 | | 3 1 | 2 4 | 17 | | -0.278488 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.116474 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.106669 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059400 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.049102 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.041351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6471 % Double Excitation Contribution (+/-): 0.2586 % / 3.0943 % ||T1||/||T2|| : 5.3689 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 | 16 | | 0.235297 | | 3 1 | 2 4 | 17 | | 0.951386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.091671 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079437 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.045291 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.042762 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.048439 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.047173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9830 % Double Excitation Contribution (+/-): 0.2569 % / 2.7601 % ||T1||/||T2|| : 5.6697 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 | 18 | | -0.980850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.092605 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087405 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.050550 | | 3 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.038459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.544 Start vector guessed from diagonal ... selected element no.578 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3610344884 9.8242481777 2 0.5053855028 13.7522390897 3 0.5066850178 13.7876006925 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.362889177002998 @@ 4 2 -105.218538162672303 @@ 4 3 -105.217238647643882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0799 % Double Excitation Contribution : 12.9201 % ||T1||/||T2|| : 2.5961 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 | 7 | | 0.932842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.208715 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.179863 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.131598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.186633 Printed all double excitations greater than 0.071889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3810 % Double Excitation Contribution : 16.6190 % ||T1||/||T2|| : 2.2399 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 | 14 | | 0.631410 | | 3 2 | 1 1 | 9 | | 0.631551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.093081 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.164661 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.134445 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.093101 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.164622 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.134415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.182626 Printed all double excitations greater than 0.081533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3873 % Double Excitation Contribution : 16.6127 % ||T1||/||T2|| : 2.2404 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 | 14 | | -0.632753 | | 3 2 | 1 1 | 9 | | 0.631788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.093400 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.165048 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.134769 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.093263 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.165306 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.134977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.182633 Printed all double excitations greater than 0.081517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640926831 9.9074658873 2 0.5049963718 13.7416502980 3 0.5072557861 13.8031320881 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.359830982354950 @@ 4 2 -105.218927293622201 @@ 4 3 -105.216667879337706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8141 % Double Excitation Contribution (+/-): 0.2696 % / 2.9163 % ||T1||/||T2|| : 5.5126 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 | 7 | | 0.983630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.099559 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.087172 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.056375 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3602 % Double Excitation Contribution (+/-): 3.1575 % / 4.4823 % ||T1||/||T2|| : 3.4770 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 | 14 | | -0.662009 | | 3 2 | 1 1 | 9 | | -0.661906 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.075360 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086114 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.060889 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070308 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.075370 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.086126 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.060899 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.070319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192208 Printed all double excitations greater than 0.055280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2221 % Double Excitation Contribution (+/-): 3.2148 % / 4.5632 % ||T1||/||T2|| : 3.4434 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 | 14 | | 0.665328 | | 3 2 | 1 1 | 9 | | -0.664941 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.076116 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086912 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.061532 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070982 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.076160 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.086962 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.061569 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.071025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192065 Printed all double excitations greater than 0.055778 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -105.7239236654323804 Iter. 1: Coupled cluster CCSD energy : -105.6890988641219025 Iter. 2: Coupled cluster CCSD energy : -105.6985039240275910 Iter. 3: Coupled cluster CCSD energy : -105.7047318804765865 Iter. 4: Coupled cluster CCSD energy : -105.7069714747054263 Iter. 5: Coupled cluster CCSD energy : -105.7080040846901312 Iter. 6: Coupled cluster CCSD energy : -105.7083022011176610 Iter. 7: Coupled cluster CCSD energy : -105.7083756968094406 Iter. 8: Coupled cluster CCSD energy : -105.7084374079979199 Iter. 9: Coupled cluster CCSD energy : -105.7084401746536741 Iter. 10: Coupled cluster CCSD energy : -105.7084433770429683 Iter. 11: Coupled cluster CCSD energy : -105.7084476906685353 Iter. 12: Coupled cluster CCSD energy : -105.7084507021862123 Iter. 13: Coupled cluster CCSD energy : -105.7084523515637642 Iter. 14: Coupled cluster CCSD energy : -105.7084525409524218 Iter. 15: Coupled cluster CCSD energy : -105.7084527420834092 Iter. 16: Coupled cluster CCSD energy : -105.7084529959795418 Iter. 17: Coupled cluster CCSD energy : -105.7084529455089665 Iter. 18: Coupled cluster CCSD energy : -105.7084529803238127 Iter. 19: Coupled cluster CCSD energy : -105.7084529805515274 CCSD energy converged to within 0.10D-07 is -105.708452980552 Final 2-norm of the CC vector function: 1.21286464D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4328182115 Total RSTAR energy: -105.7239236654 Total CCSD energy: -105.7084529806 +--------------------------------------------+ ! 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: 3130 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 0.1398273153 3.8048947986 2 0.1624578775 4.4207037218 3 0.2072093289 5.6384526609 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.568625665291890 @@ 1 2 -105.545995103081836 @@ 1 3 -105.501243651641488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6518 % Double Excitation Contribution : 21.3482 % ||T1||/||T2|| : 1.9194 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 | 37 | | 0.801877 | | 1 1 | 2 4 | 38 | | 0.228707 | | 1 1 | 3 4 | 39 | | -0.270919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.265190 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.128619 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.297565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.177372 Printed all double excitations greater than 0.092408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3567 % Double Excitation Contribution : 19.6433 % ||T1||/||T2|| : 2.0226 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 | 37 | | -0.187102 | | 1 1 | 2 4 | 38 | | 0.803274 | | 1 1 | 4 4 | 40 | | 0.272945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.277621 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.093929 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.185890 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.212113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.179284 Printed all double excitations greater than 0.088641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1555 % Double Excitation Contribution : 16.8445 % ||T1||/||T2|| : 2.2219 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 | 37 | | 0.319866 | | 1 1 | 3 4 | 39 | | 0.836290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.108603 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127515 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.181615 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.155544 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.211421 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.089414 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.091157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182379 Printed all double excitations greater than 0.082084 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.0280925158 0.7644362414 2 0.1435072828 3.9050318096 3 0.1995575281 5.4302365698 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.680360464732360 @@ 1 2 -105.564945697738239 @@ 1 3 -105.508895452426202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4767 % Double Excitation Contribution (+/-): 0.0654 % / 0.4579 % ||T1||/||T2|| : 13.7874 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 | 37 | | 0.720706 | | 1 1 | 2 4 | 38 | | -0.397394 | | 1 1 | 3 4 | 39 | | -0.541279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.021783 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.023038 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.022865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7796 % Double Excitation Contribution (+/-): 0.0719 % / 5.1485 % ||T1||/||T2|| : 4.2609 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 | 37 | | 0.412002 | | 1 1 | 2 4 | 38 | | 0.859563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.172713 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.100735 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.058554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9526 % Double Excitation Contribution (+/-): 0.0549 % / 5.9925 % ||T1||/||T2|| : 3.9416 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 | 37 | | 0.498680 | | 1 1 | 3 4 | 39 | | 0.802645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.190110 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.111071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1401627367 3.8140220800 2 0.2531700576 6.8891077069 3 0.3987582545 10.8507640713 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.568290243861554 @@ 2 2 -105.455282922985148 @@ 2 3 -105.309694726008374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0889 % Double Excitation Contribution : 20.9111 % ||T1||/||T2|| : 1.9448 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 | 16 | | 0.837808 | | 2 1 | 2 4 | 17 | | -0.295883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.100886 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.267142 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.204817 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.207338 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.093140 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.099985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.177864 Printed all double excitations greater than 0.091457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9141 % Double Excitation Contribution : 21.0859 % ||T1||/||T2|| : 1.9346 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 | 16 | | 0.296660 | | 2 1 | 2 4 | 17 | | 0.833138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.270970 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.188730 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.226517 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.093430 | | 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.093419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.177667 Printed all double excitations greater than 0.091839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1616 % Double Excitation Contribution : 18.8384 % ||T1||/||T2|| : 2.0756 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 | 18 | | 0.895715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.264493 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.201261 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.206117 | | 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.180179 Printed all double excitations greater than 0.086806 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1356407488 3.6909725292 2 0.2462685599 6.7013084032 3 0.3927500627 10.6872728558 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.572812231784937 @@ 2 2 -105.462184420619195 @@ 2 3 -105.315702917807897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3834 % Double Excitation Contribution (+/-): 0.0621 % / 5.5545 % ||T1||/||T2|| : 4.0993 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 | 16 | | 0.897706 | | 2 1 | 2 4 | 17 | | -0.369171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.051775 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.136219 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.103251 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.106710 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.049914 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.053609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4351 % Double Excitation Contribution (+/-): 0.0536 % / 5.5112 % ||T1||/||T2|| : 4.1194 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 | 16 | | 0.354288 | | 2 1 | 2 4 | 17 | | 0.900957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.134032 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.097196 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.102621 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.048775 | | 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.049990 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.058031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8143 % Double Excitation Contribution (+/-): 0.0610 % / 5.1247 % ||T1||/||T2|| : 4.2760 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 | 18 | | -0.968782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.138672 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.105356 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.107290 | | 2 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.047048 | | 2 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.051860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045544 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1401627367 3.8140220800 2 0.2531700576 6.8891077069 3 0.3987582545 10.8507640713 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.568290243861554 @@ 3 2 -105.455282922985148 @@ 3 3 -105.309694726008374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0889 % Double Excitation Contribution : 20.9111 % ||T1||/||T2|| : 1.9448 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 | 16 | | 0.837808 | | 3 1 | 2 4 | 17 | | -0.295883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.100886 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.267142 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.204817 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.207338 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.093140 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.099985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.177864 Printed all double excitations greater than 0.091457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9141 % Double Excitation Contribution : 21.0859 % ||T1||/||T2|| : 1.9346 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 | 16 | | 0.296660 | | 3 1 | 2 4 | 17 | | 0.833138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.270970 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.188730 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.226517 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.093430 | | 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.093419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.177667 Printed all double excitations greater than 0.091839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1616 % Double Excitation Contribution : 18.8384 % ||T1||/||T2|| : 2.0756 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 | 18 | | 0.895715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.264493 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.201261 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.206117 | | 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.180179 Printed all double excitations greater than 0.086806 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1356407488 3.6909725292 2 0.2462685599 6.7013084032 3 0.3927500627 10.6872728558 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.572812231784937 @@ 3 2 -105.462184420619195 @@ 3 3 -105.315702917807897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3834 % Double Excitation Contribution (+/-): 0.0621 % / 5.5545 % ||T1||/||T2|| : 4.0993 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 | 16 | | 0.897706 | | 3 1 | 2 4 | 17 | | -0.369171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.051775 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.136219 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.103251 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.106710 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.049914 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.053609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4351 % Double Excitation Contribution (+/-): 0.0536 % / 5.5112 % ||T1||/||T2|| : 4.1194 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 | 16 | | 0.354288 | | 3 1 | 2 4 | 17 | | 0.900957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.134032 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.097196 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.102621 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.048775 | | 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.049990 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.058031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8143 % Double Excitation Contribution (+/-): 0.0610 % / 5.1247 % ||T1||/||T2|| : 4.2760 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 | 18 | | -0.968782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.138672 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.105356 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.107290 | | 3 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.047048 | | 3 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.051860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045544 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.3584491991 9.7538988768 2 0.6192031044 16.8493735783 3 0.6223559271 16.9351662474 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.350003781439781 @@ 4 2 -105.089249876133465 @@ 4 3 -105.086097053461089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2479 % Double Excitation Contribution : 19.7521 % ||T1||/||T2|| : 2.0156 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 | 7 | | 0.895470 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.276060 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.203028 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.220254 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.092000 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.099979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.179162 Printed all double excitations greater than 0.088887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1539 % Double Excitation Contribution : 9.8461 % ||T1||/||T2|| : 3.0259 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 | 14 | | 0.606053 | | 2 3 | 2 1 | 15 | | -0.279264 | | 3 2 | 1 1 | 9 | | 0.606053 | | 3 2 | 2 1 | 10 | | -0.279264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.066180 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.088447 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.075718 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.066180 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.088447 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.075718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189899 Printed all double excitations greater than 0.062757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1845 % Double Excitation Contribution : 8.8155 % ||T1||/||T2|| : 3.2162 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 | 14 | | -0.612509 | | 2 3 | 2 1 | 15 | | 0.274743 | | 3 2 | 1 1 | 9 | | 0.612509 | | 3 2 | 2 1 | 10 | | -0.274743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.066535 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.089011 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.076211 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.066535 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.089011 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.076211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190981 Printed all double excitations greater than 0.059382 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.3589638903 9.7679043378 2 0.6175043290 16.8031475472 3 0.6226385390 16.9428565094 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.349489090201729 @@ 4 2 -105.090948651570358 @@ 4 3 -105.085814441525940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4931 % Double Excitation Contribution (+/-): 0.0550 % / 5.4519 % ||T1||/||T2|| : 4.1424 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 | 7 | | 0.971744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.145455 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.107024 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.114567 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.050504 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.054281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3222 % Double Excitation Contribution (+/-): 0.4857 % / 2.1921 % ||T1||/||T2|| : 6.0286 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 | 14 | | -0.618254 | | 2 3 | 2 1 | 15 | | 0.307895 | | 3 2 | 1 1 | 9 | | -0.618254 | | 3 2 | 2 1 | 10 | | 0.307895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.035289 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.047035 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.040358 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.035289 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.047035 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.040358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9421 % Double Excitation Contribution (+/-): 0.5094 % / 2.5486 % ||T1||/||T2|| : 5.6304 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 | 14 | | 0.631361 | | 2 3 | 2 1 | 15 | | -0.282450 | | 3 2 | 1 1 | 9 | | -0.631361 | | 3 2 | 2 1 | 10 | | 0.282450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.035924 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.048047 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.041273 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.035924 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.048047 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.041273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034974 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -105.7084529805515274 Iter. 1: Coupled cluster CC3 energy : -105.7211156421326024 Iter. 2: Coupled cluster CC3 energy : -105.7183430192100957 Iter. 3: Coupled cluster CC3 energy : -105.7190444493268302 Iter. 4: Coupled cluster CC3 energy : -105.7197203435248696 Iter. 5: Coupled cluster CC3 energy : -105.7199160876131003 Iter. 6: Coupled cluster CC3 energy : -105.7199302274386241 Iter. 7: Coupled cluster CC3 energy : -105.7199763579425706 Iter. 8: Coupled cluster CC3 energy : -105.7199877069318603 Iter. 9: Coupled cluster CC3 energy : -105.7199826342650510 Iter. 10: Coupled cluster CC3 energy : -105.7199842103129726 Iter. 11: Coupled cluster CC3 energy : -105.7199839717555108 Iter. 12: Coupled cluster CC3 energy : -105.7199835387924907 Iter. 13: Coupled cluster CC3 energy : -105.7199835942833772 Iter. 14: Coupled cluster CC3 energy : -105.7199835865560544 CC3 energy converged to within 0.10D-07 is -105.719983586556 Final 2-norm of the CC vector function: 5.22372765D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4328182115 Total RSTAR energy: -105.7084529806 Total CC3 energy: -105.7199835866 +--------------------------------------------+ ! 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: 3130 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= 0.207209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1332458157 3.6258030846 2 0.1551260357 4.2211941583 3 0.2041042483 5.5539591191 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.586737770884781 @@ 1 2 -105.564857550858093 @@ 1 3 -105.515879338265037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0323 % Double Excitation Contribution : 28.9677 % ||T1||/||T2|| : 1.5659 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 | 37 | | 0.770383 | | 1 1 | 3 4 | 39 | | -0.302644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.309380 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.191202 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.351503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.168561 Printed all double excitations greater than 0.107643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8736 % Double Excitation Contribution : 24.1264 % ||T1||/||T2|| : 1.7734 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 | 38 | | 0.818783 | | 1 1 | 4 4 | 40 | | 0.244145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.290293 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.098825 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.235822 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.249281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.174211 Printed all double excitations greater than 0.098237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7419 % Double Excitation Contribution : 23.2581 % ||T1||/||T2|| : 1.8165 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 | 37 | | 0.311229 | | 1 1 | 3 4 | 39 | | 0.802038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.144773 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.173469 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.208223 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.176073 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.252865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.175205 Printed all double excitations greater than 0.096453 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= 0.204104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133258 3.626147 2 0.155142 4.221635 3 0.204115 5.554257 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.515868377543200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0351 % Double Excitation Contribution : 28.9649 % ||T1||/||T2|| : 1.5660 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 | 37 | | 0.770420 | | 1 1 | 3 4 | 39 | | -0.302586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.309382 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.191122 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.351500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.168565 Printed all double excitations greater than 0.107638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8787 % Double Excitation Contribution : 24.1213 % ||T1||/||T2|| : 1.7736 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 | 38 | | 0.818795 | | 1 1 | 4 4 | 40 | | 0.244164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.290297 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.098784 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.235763 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.249264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.174217 Printed all double excitations greater than 0.098227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7509 % Double Excitation Contribution : 23.2491 % ||T1||/||T2|| : 1.8169 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 | 37 | | 0.311257 | | 1 1 | 3 4 | 39 | | 0.802083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.144710 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.173392 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.208199 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.176056 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.252835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.175215 Printed all double excitations greater than 0.096435 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= 0.155142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133503 3.632806 2 0.155357 4.227478 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= 0.155357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133502 3.632785 2 0.155356 4.227460 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.564627271031767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1850 % Double Excitation Contribution : 28.8150 % ||T1||/||T2|| : 1.5718 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 | 37 | | 0.771408 | | 1 1 | 3 4 | 39 | | -0.302093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.308483 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.190004 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.350653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.168742 Printed all double excitations greater than 0.107359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9951 % Double Excitation Contribution : 24.0049 % ||T1||/||T2|| : 1.7793 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 | 38 | | 0.819068 | | 1 1 | 4 4 | 40 | | 0.244718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.290102 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.098148 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.234631 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.248637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.174350 Printed all double excitations greater than 0.097990 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133607 3.635623 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133606 3.635612 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.586377297245917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2503 % Double Excitation Contribution : 28.7497 % ||T1||/||T2|| : 1.5743 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 | 37 | | 0.771787 | | 1 1 | 3 4 | 39 | | -0.302055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.308049 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.189819 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.350210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.168820 Printed all double excitations greater than 0.107238 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.199558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0358330764 0.9750676085 2 0.1441539178 3.9226276439 3 0.1981515382 5.3919776385 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.684150510187806 @@ 1 2 -105.575829668710000 @@ 1 3 -105.521832048326957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3954 % Double Excitation Contribution (+/-): 0.0754 % / 0.5292 % ||T1||/||T2|| : 12.8221 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 | 37 | | 0.718168 | | 1 1 | 2 4 | 38 | | -0.398643 | | 1 1 | 3 4 | 39 | | -0.542475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026854 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024643 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6680 % Double Excitation Contribution (+/-): 0.0940 % / 8.2380 % ||T1||/||T2|| : 3.3169 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 | 37 | | 0.396069 | | 1 1 | 2 4 | 38 | | 0.852273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.225535 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.059215 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.127492 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.065464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191487 Printed all double excitations greater than 0.057730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6824 % Double Excitation Contribution (+/-): 0.0790 % / 9.2386 % ||T1||/||T2|| : 3.1197 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 | 37 | | 0.479464 | | 1 1 | 2 4 | 38 | | -0.204292 | | 1 1 | 3 4 | 39 | | 0.789688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.242335 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.143019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190455 Printed all double excitations greater than 0.061050 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= 0.198152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035832 0.975037 2 0.144147 3.922443 3 0.198144 5.391774 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.521839541099339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3954 % Double Excitation Contribution (+/-): 0.0754 % / 0.5292 % ||T1||/||T2|| : 12.8218 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 | 37 | | 0.718175 | | 1 1 | 2 4 | 38 | | -0.398633 | | 1 1 | 3 4 | 39 | | -0.542472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026857 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024643 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6680 % Double Excitation Contribution (+/-): 0.0940 % / 8.2380 % ||T1||/||T2|| : 3.3169 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 | 37 | | 0.396058 | | 1 1 | 2 4 | 38 | | 0.852280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.225535 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.059217 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.127491 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.065464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191487 Printed all double excitations greater than 0.057730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6824 % Double Excitation Contribution (+/-): 0.0790 % / 9.2385 % ||T1||/||T2|| : 3.1197 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 | 37 | | 0.479454 | | 1 1 | 2 4 | 38 | | -0.204294 | | 1 1 | 3 4 | 39 | | 0.789693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.242334 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.143020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190455 Printed all double excitations greater than 0.061049 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= 0.144147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035834 0.975084 2 0.144249 3.925219 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= 0.144249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035834 0.975086 2 0.144250 3.925232 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.575733973763491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3980 % Double Excitation Contribution (+/-): 0.0749 % / 0.5271 % ||T1||/||T2|| : 12.8492 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 | 37 | | 0.718266 | | 1 1 | 2 4 | 38 | | -0.398534 | | 1 1 | 3 4 | 39 | | -0.542470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026673 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024617 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7717 % Double Excitation Contribution (+/-): 0.0927 % / 8.1356 % ||T1||/||T2|| : 3.3396 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 | 37 | | 0.396617 | | 1 1 | 2 4 | 38 | | 0.852588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.223941 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.058825 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.126659 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.065315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057370 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.035834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035834 0.975083 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.684149928648267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4022 % Double Excitation Contribution (+/-): 0.0741 % / 0.5237 % ||T1||/||T2|| : 12.8950 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 | 37 | | 0.718485 | | 1 1 | 2 4 | 38 | | -0.398278 | | 1 1 | 3 4 | 39 | | -0.542446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026405 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024554 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015463 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.398758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370742637 3.7299804554 2 0.2506815667 6.8213924271 3 0.3970178476 10.8034051884 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.582909322835803 @@ 2 2 -105.469302019810385 @@ 2 3 -105.322965738987776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7423 % Double Excitation Contribution : 30.2577 % ||T1||/||T2|| : 1.5182 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 | 16 | | 0.784371 | | 2 1 | 2 4 | 17 | | -0.284813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121179 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.334296 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.249447 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.257038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.167024 Printed all double excitations greater than 0.110014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5953 % Double Excitation Contribution : 29.4047 % ||T1||/||T2|| : 1.5495 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 | 16 | | 0.278376 | | 2 1 | 2 4 | 17 | | 0.788533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328599 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222992 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264364 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.114975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.168042 Printed all double excitations greater than 0.108452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9199 % Double Excitation Contribution : 26.0801 % ||T1||/||T2|| : 1.6835 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 | 18 | | 0.852638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317264 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237914 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240152 | | 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.171953 Printed all double excitations greater than 0.102137 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= 0.397018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137085 3.730277 2 0.250691 6.821639 3 0.397024 10.803574 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.322959539827352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7439 % Double Excitation Contribution : 30.2561 % ||T1||/||T2|| : 1.5183 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 | 16 | | 0.784377 | | 2 1 | 2 4 | 17 | | -0.284824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121177 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.334282 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.249449 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.257027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.167026 Printed all double excitations greater than 0.110011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5953 % Double Excitation Contribution : 29.4047 % ||T1||/||T2|| : 1.5495 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 | 16 | | 0.278382 | | 2 1 | 2 4 | 17 | | 0.788531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328598 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222991 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264363 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.114978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.168042 Printed all double excitations greater than 0.108452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9245 % Double Excitation Contribution : 26.0755 % ||T1||/||T2|| : 1.6838 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 | 18 | | 0.852667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317229 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237900 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240141 | | 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.171959 Printed all double excitations greater than 0.102128 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= 0.250691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137601 3.744310 2 0.251103 6.832851 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= 0.251103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137599 3.744248 2 0.251101 6.832802 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.468882714631505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5424 % Double Excitation Contribution : 29.4576 % ||T1||/||T2|| : 1.5475 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 | 16 | | 0.789027 | | 2 1 | 2 4 | 17 | | -0.285961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119969 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.328706 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.245766 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.253262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.167979 Printed all double excitations greater than 0.108550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2292 % Double Excitation Contribution : 28.7708 % ||T1||/||T2|| : 1.5734 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 | 16 | | 0.280645 | | 2 1 | 2 4 | 17 | | 0.791693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.324618 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.220673 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.262167 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.112256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.168795 Printed all double excitations greater than 0.107277 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137947 3.753740 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137946 3.753695 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.582037821796092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0559 % Double Excitation Contribution : 28.9441 % ||T1||/||T2|| : 1.5668 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 | 16 | | 0.792048 | | 2 1 | 2 4 | 17 | | -0.286562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119094 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.325138 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.243399 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.250802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.168589 Printed all double excitations greater than 0.107599 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.392750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344838320 3.6594912217 2 0.2454468620 6.6789488647 3 0.3909856637 10.6392611158 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.585499754587147 @@ 2 2 -105.474536724566534 @@ 2 3 -105.328997922847790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6308 % Double Excitation Contribution (+/-): 0.0880 % / 9.2812 % ||T1||/||T2|| : 3.1102 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 | 16 | | 0.881750 | | 2 1 | 2 4 | 17 | | -0.356849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069096 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.183644 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.136108 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.141724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.190400 Printed all double excitations greater than 0.061218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1882 % Double Excitation Contribution (+/-): 0.0717 % / 8.7402 % ||T1||/||T2|| : 3.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.335406 | | 2 1 | 2 4 | 17 | | 0.890467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174769 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122392 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132783 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.076482 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.061778 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2667 % Double Excitation Contribution (+/-): 0.0818 % / 8.6515 % ||T1||/||T2|| : 3.2327 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 | 18 | | -0.944529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.067893 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.074795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059104 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= 0.390986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134473 3.659196 2 0.245438 6.678717 3 0.390982 10.639165 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.329001448558671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6308 % Double Excitation Contribution (+/-): 0.0880 % / 9.2812 % ||T1||/||T2|| : 3.1102 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 | 16 | | 0.881757 | | 2 1 | 2 4 | 17 | | -0.356831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069092 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.183645 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.136109 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.141725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.190400 Printed all double excitations greater than 0.061218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1882 % Double Excitation Contribution (+/-): 0.0717 % / 8.7402 % ||T1||/||T2|| : 3.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.335382 | | 2 1 | 2 4 | 17 | | 0.890476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174771 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122394 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132785 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.076476 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.061774 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2669 % Double Excitation Contribution (+/-): 0.0818 % / 8.6513 % ||T1||/||T2|| : 3.2328 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 | 18 | | -0.944527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.067891 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.074793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059104 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= 0.245438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134892 3.670605 2 0.245801 6.688575 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= 0.245801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134894 3.670657 2 0.245802 6.688616 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.474181464871634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9932 % Double Excitation Contribution (+/-): 0.0834 % / 8.9233 % ||T1||/||T2|| : 3.1785 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 | 16 | | 0.883372 | | 2 1 | 2 4 | 17 | | -0.357895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067752 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.179427 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.133200 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.138810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.190781 Printed all double excitations greater than 0.060023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4635 % Double Excitation Contribution (+/-): 0.0683 % / 8.4682 % ||T1||/||T2|| : 3.2733 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 | 16 | | 0.337490 | | 2 1 | 2 4 | 17 | | 0.891188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.171806 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.120599 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.130708 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.074667 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.060321 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058434 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135159 3.677860 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135160 3.677894 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.584823467425963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2175 % Double Excitation Contribution (+/-): 0.0808 % / 8.7017 % ||T1||/||T2|| : 3.2228 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 | 16 | | 0.884416 | | 2 1 | 2 4 | 17 | | -0.358436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.066882 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.176798 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.131371 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.136966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.191016 Printed all double excitations greater than 0.059271 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.398758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370742637 3.7299804554 2 0.2506815667 6.8213924271 3 0.3970178476 10.8034051884 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.582909322835803 @@ 3 2 -105.469302019810385 @@ 3 3 -105.322965738987790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7423 % Double Excitation Contribution : 30.2577 % ||T1||/||T2|| : 1.5182 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 | 16 | | 0.784371 | | 3 1 | 2 4 | 17 | | -0.284813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121179 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.334296 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.249447 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.257038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.167024 Printed all double excitations greater than 0.110014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5953 % Double Excitation Contribution : 29.4047 % ||T1||/||T2|| : 1.5495 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 | 16 | | 0.278376 | | 3 1 | 2 4 | 17 | | 0.788533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328599 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222992 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264364 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.114975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.168042 Printed all double excitations greater than 0.108452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9199 % Double Excitation Contribution : 26.0801 % ||T1||/||T2|| : 1.6835 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 | 18 | | 0.852638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317264 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237914 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240152 | | 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.171953 Printed all double excitations greater than 0.102137 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= 0.397018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137085 3.730277 2 0.250691 6.821639 3 0.397024 10.803574 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.322959539827352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7439 % Double Excitation Contribution : 30.2561 % ||T1||/||T2|| : 1.5183 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 | 16 | | 0.784377 | | 3 1 | 2 4 | 17 | | -0.284824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121177 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.334282 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.249449 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.257027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.167026 Printed all double excitations greater than 0.110011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5953 % Double Excitation Contribution : 29.4047 % ||T1||/||T2|| : 1.5495 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 | 16 | | 0.278382 | | 3 1 | 2 4 | 17 | | 0.788531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328598 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222991 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264363 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.114978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.168042 Printed all double excitations greater than 0.108452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9245 % Double Excitation Contribution : 26.0755 % ||T1||/||T2|| : 1.6838 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 | 18 | | 0.852667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317229 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237900 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240141 | | 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.171959 Printed all double excitations greater than 0.102128 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= 0.250691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137601 3.744310 2 0.251103 6.832851 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= 0.251103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137599 3.744248 2 0.251101 6.832802 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.468882714631505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5424 % Double Excitation Contribution : 29.4576 % ||T1||/||T2|| : 1.5475 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 | 16 | | 0.789027 | | 3 1 | 2 4 | 17 | | -0.285961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119969 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.328706 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.245766 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.253262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.167979 Printed all double excitations greater than 0.108550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2292 % Double Excitation Contribution : 28.7708 % ||T1||/||T2|| : 1.5734 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 | 16 | | 0.280645 | | 3 1 | 2 4 | 17 | | 0.791693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.324618 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.220673 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.262167 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.112256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.168795 Printed all double excitations greater than 0.107277 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137947 3.753740 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137946 3.753695 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.582037821796092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0559 % Double Excitation Contribution : 28.9441 % ||T1||/||T2|| : 1.5668 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 | 16 | | 0.792048 | | 3 1 | 2 4 | 17 | | -0.286562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119094 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.325138 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.243399 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.250802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.168589 Printed all double excitations greater than 0.107599 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.392750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344838320 3.6594912217 2 0.2454468620 6.6789488647 3 0.3909856637 10.6392611158 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.585499754587147 @@ 3 2 -105.474536724566534 @@ 3 3 -105.328997922847790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6308 % Double Excitation Contribution (+/-): 0.0880 % / 9.2812 % ||T1||/||T2|| : 3.1102 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 | 16 | | 0.881750 | | 3 1 | 2 4 | 17 | | -0.356849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069096 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.183644 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.136108 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.141724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.190400 Printed all double excitations greater than 0.061218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1882 % Double Excitation Contribution (+/-): 0.0717 % / 8.7402 % ||T1||/||T2|| : 3.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.335406 | | 3 1 | 2 4 | 17 | | 0.890467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174769 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122392 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132783 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.076482 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.061778 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2667 % Double Excitation Contribution (+/-): 0.0818 % / 8.6515 % ||T1||/||T2|| : 3.2327 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 | 18 | | -0.944529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.067893 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.074795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059104 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= 0.390986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134473 3.659196 2 0.245438 6.678717 3 0.390982 10.639165 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.329001448558671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6308 % Double Excitation Contribution (+/-): 0.0880 % / 9.2812 % ||T1||/||T2|| : 3.1102 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 | 16 | | 0.881757 | | 3 1 | 2 4 | 17 | | -0.356831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069092 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.183645 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.136109 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.141725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.190400 Printed all double excitations greater than 0.061218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1882 % Double Excitation Contribution (+/-): 0.0717 % / 8.7402 % ||T1||/||T2|| : 3.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.335382 | | 3 1 | 2 4 | 17 | | 0.890476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174771 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122394 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132785 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.076476 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.061774 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2669 % Double Excitation Contribution (+/-): 0.0818 % / 8.6513 % ||T1||/||T2|| : 3.2328 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 | 18 | | -0.944527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.067891 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.074793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059104 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= 0.245438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134892 3.670605 2 0.245801 6.688575 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= 0.245801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134894 3.670657 2 0.245802 6.688616 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.474181464871634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9932 % Double Excitation Contribution (+/-): 0.0834 % / 8.9233 % ||T1||/||T2|| : 3.1785 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 | 16 | | 0.883372 | | 3 1 | 2 4 | 17 | | -0.357895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067752 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.179427 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.133200 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.138810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.190781 Printed all double excitations greater than 0.060023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4635 % Double Excitation Contribution (+/-): 0.0683 % / 8.4682 % ||T1||/||T2|| : 3.2733 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 | 16 | | 0.337490 | | 3 1 | 2 4 | 17 | | 0.891188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.171806 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.120599 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.130708 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.074667 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.060321 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058434 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135159 3.677860 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135160 3.677894 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.584823467425963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2175 % Double Excitation Contribution (+/-): 0.0808 % / 8.7017 % ||T1||/||T2|| : 3.2228 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 | 16 | | 0.884416 | | 3 1 | 2 4 | 17 | | -0.358436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.066882 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.176798 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.131371 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.136966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.191016 Printed all double excitations greater than 0.059271 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.622356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3566630243 9.7052945875 2 0.5318986595 14.4736987840 3 0.5929881033 16.1360271111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.363320562264974 @@ 4 2 -105.188084927072822 @@ 4 3 -105.126995483245096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4882 % Double Excitation Contribution : 28.5118 % ||T1||/||T2|| : 1.5835 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 | 7 | | 0.845185 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.346217 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.246520 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.265497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.169101 Printed all double excitations greater than 0.106793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5619 % Double Excitation Contribution : 97.4381 % ||T1||/||T2|| : 0.1622 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 | 14 | | 0.079906 | | 2 3 | 2 1 | 15 | | -0.038914 | | 3 2 | 1 1 | 9 | | 0.079906 | | 3 2 | 2 1 | 10 | | -0.038914 | | 4 1 | 1 4 | 7 | | 0.098615 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.557998 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.466338 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.466338 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.303973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.032012 Printed all double excitations greater than 0.197421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.0082 % Double Excitation Contribution : 26.9918 % ||T1||/||T2|| : 1.6446 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 | 14 | | 0.564223 | | 2 3 | 2 1 | 15 | | -0.211068 | | 3 2 | 1 1 | 9 | | 0.564223 | | 3 2 | 2 1 | 10 | | -0.211068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.138309 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.227107 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.154866 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.138309 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.227107 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.154866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.170890 Printed all double excitations greater than 0.103907 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= 0.592988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356751 9.707683 2 0.534787 14.552307 3 0.594407 16.174645 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= 0.594407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356743 9.707484 2 0.534651 14.548583 3 0.594345 16.172951 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.125638548411388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6392 % Double Excitation Contribution : 28.3608 % ||T1||/||T2|| : 1.5893 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 | 7 | | 0.846077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.345040 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.245821 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.264880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.169280 Printed all double excitations greater than 0.106510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7047 % Double Excitation Contribution : 97.2953 % ||T1||/||T2|| : 0.1667 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 | 14 | | 0.082948 | | 2 3 | 2 1 | 15 | | -0.040515 | | 3 2 | 1 1 | 9 | | 0.082948 | | 3 2 | 2 1 | 10 | | -0.040515 | | 4 1 | 1 4 | 7 | | 0.099489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.552757 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.466408 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.466408 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.307430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.032892 Printed all double excitations greater than 0.197277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7711 % Double Excitation Contribution : 26.2289 % ||T1||/||T2|| : 1.6771 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 | 14 | | 0.566359 | | 2 3 | 2 1 | 15 | | -0.214025 | | 3 2 | 1 1 | 9 | | 0.566359 | | 3 2 | 2 1 | 10 | | -0.214025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.135494 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.220463 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.151448 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.135494 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.220463 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.151448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.171780 Printed all double excitations greater than 0.102428 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= 0.534651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356916 9.712189 2 0.540207 14.699779 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= 0.540207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356897 9.711671 2 0.539708 14.686208 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= 0.539708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356900 9.711738 2 0.539753 14.687431 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.180230402078323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9060 % Double Excitation Contribution : 28.0940 % ||T1||/||T2|| : 1.5998 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 | 7 | | 0.847651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.342982 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.244582 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.263738 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.106227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.169595 Printed all double excitations greater than 0.106007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0134 % Double Excitation Contribution : 96.9866 % ||T1||/||T2|| : 0.1763 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 | 14 | | 0.089379 | | 2 3 | 2 1 | 15 | | -0.043796 | | 3 2 | 1 1 | 9 | | 0.089379 | | 3 2 | 2 1 | 10 | | -0.043796 | | 4 1 | 1 4 | 7 | | 0.100970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.543249 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.466286 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.466286 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.313340 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.197466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.034719 Printed all double excitations greater than 0.196964 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357362 9.724322 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357360 9.724271 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.362623176561655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6801 % Double Excitation Contribution : 27.3199 % ||T1||/||T2|| : 1.6311 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 | 7 | | 0.852203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.337007 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.240938 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.260382 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.106143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.170505 Printed all double excitations greater than 0.104537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.622639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3583383457 9.7508824022 2 0.5324823499 14.4895818089 3 0.5893273074 16.0364117859 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.361645240849299 @@ 4 2 -105.187501236628322 @@ 4 3 -105.130656279199059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8551 % Double Excitation Contribution (+/-): 0.0775 % / 9.0673 % ||T1||/||T2|| : 3.1520 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 | 7 | | 0.952857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.195911 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.140024 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.150363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2824 % Double Excitation Contribution (+/-): 0.4896 % / 93.2280 % ||T1||/||T2|| : 0.2589 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 | 14 | | -0.159684 | | 2 3 | 2 1 | 15 | | 0.075566 | | 3 2 | 1 1 | 9 | | 0.159684 | | 3 2 | 2 1 | 10 | | -0.075566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.609354 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.470617 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.470617 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.272145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.050130 Printed all double excitations greater than 0.193616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5025 % Double Excitation Contribution (+/-): 4.4333 % / 8.0642 % ||T1||/||T2|| : 2.6461 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 | 14 | | -0.611207 | | 2 3 | 2 1 | 15 | | 0.244777 | | 3 2 | 1 1 | 9 | | -0.611207 | | 3 2 | 2 1 | 10 | | 0.244777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.077158 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.105496 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.126114 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.087218 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.077158 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.105496 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.126114 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.087218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.187086 Printed all double excitations greater than 0.070704 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= 0.589327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358427 9.753301 2 0.536025 14.585975 3 0.590870 16.078389 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= 0.590870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358435 9.753526 2 0.535864 14.581604 3 0.590808 16.076691 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.129176029561364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9381 % Double Excitation Contribution (+/-): 0.0763 % / 8.9856 % ||T1||/||T2|| : 3.1678 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 | 7 | | 0.953292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.194861 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.139348 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.149709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8955 % Double Excitation Contribution (+/-): 0.5015 % / 92.6029 % ||T1||/||T2|| : 0.2721 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 | 14 | | -0.167196 | | 2 3 | 2 1 | 15 | | 0.079337 | | 3 2 | 1 1 | 9 | | 0.167196 | | 3 2 | 2 1 | 10 | | -0.079337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.602331 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.470473 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.470473 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.275451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.052519 Printed all double excitations greater than 0.192981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2196 % Double Excitation Contribution (+/-): 4.0489 % / 7.7315 % ||T1||/||T2|| : 2.7365 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 | 14 | | -0.612564 | | 2 3 | 2 1 | 15 | | 0.248243 | | 3 2 | 1 1 | 9 | | -0.612564 | | 3 2 | 2 1 | 10 | | 0.248243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.075475 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.099891 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.122076 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.085134 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.075475 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.099891 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.122076 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.085134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.187851 Printed all double excitations greater than 0.068645 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= 0.535864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358563 9.756995 2 0.541394 14.732069 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= 0.541394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358555 9.756774 2 0.540856 14.717434 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= 0.540856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358552 9.756699 2 0.540904 14.718735 Converged root to diff. -0.000048 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.179079993682436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0551 % Double Excitation Contribution (+/-): 0.0749 % / 8.8700 % ||T1||/||T2|| : 3.1905 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 | 7 | | 0.953905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.193400 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.138405 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.148721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9068 % Double Excitation Contribution (+/-): 0.5198 % / 91.5734 % ||T1||/||T2|| : 0.2930 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 | 14 | | -0.178989 | | 2 3 | 2 1 | 15 | | 0.085005 | | 3 2 | 1 1 | 9 | | 0.178989 | | 3 2 | 2 1 | 10 | | -0.085005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.592069 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.469746 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.469746 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.279620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.056238 Printed all double excitations greater than 0.191930 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358968 9.768007 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358969 9.768056 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.361014118903256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4161 % Double Excitation Contribution (+/-): 0.0705 % / 8.5135 % ||T1||/||T2|| : 3.2634 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 | 7 | | 0.955795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.188789 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.135415 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.145726 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.059165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058597 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.4328182115 Total MP2 energy: -105.7115046600 Total CC2 energy: -105.7239236654 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1318486 | 3.58778 | 28937.429 | 87.81 | | ^1A1 | 2 | 0.1636420 | 4.45292 | 35915.263 | 88.98 | | ^1A1 | 3 | 0.1992410 | 5.42162 | 43728.348 | 88.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0398439 | 1.08421 | 8744.727 | 99.34 | | ^3A1 | 2 | 0.1370635 | 3.72969 | 30081.970 | 96.14 | | ^3A1 | 3 | 0.1906797 | 5.18866 | 41849.350 | 95.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1283301 | 3.49204 | 28165.210 | 82.95 | | ^1B1 | 2 | 0.2558868 | 6.96303 | 56160.660 | 86.29 | | ^1B1 | 3 | 0.4005853 | 10.90048 | 87918.320 | 87.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1292098 | 3.51598 | 28358.262 | 95.78 | | ^3B1 | 2 | 0.2476905 | 6.74000 | 54361.787 | 96.65 | | ^3B1 | 3 | 0.3976050 | 10.81938 | 87264.209 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1283301 | 3.49204 | 28165.210 | 82.95 | | ^1B2 | 2 | 0.2558868 | 6.96303 | 56160.660 | 86.29 | | ^1B2 | 3 | 0.4005853 | 10.90048 | 87918.320 | 87.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1292098 | 3.51598 | 28358.262 | 95.78 | | ^3B2 | 2 | 0.2476905 | 6.74000 | 54361.787 | 96.65 | | ^3B2 | 3 | 0.3976050 | 10.81938 | 87264.209 | 96.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3610345 | 9.82425 | 79237.911 | 87.08 | | ^1A2 | 2 | 0.5053855 | 13.75224 | 110919.296 | 83.38 | | ^1A2 | 3 | 0.5066850 | 13.78760 | 111204.506 | 83.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3640927 | 9.90747 | 79909.107 | 96.81 | | ^3A2 | 2 | 0.5049964 | 13.74165 | 110833.892 | 92.36 | | ^3A2 | 3 | 0.5072558 | 13.80313 | 111329.776 | 92.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5920750341 2 ^1A1 -105.5602816864 3 ^1A1 -105.5246826491 1 ^3A1 -105.6840797568 2 ^3A1 -105.5868601225 3 ^3A1 -105.5332439959 1 ^1B1 -105.5955935255 2 ^1B1 -105.4680368682 3 ^1B1 -105.3233383215 1 ^3B1 -105.5947139153 2 ^3B1 -105.4762331352 3 ^3B1 -105.3263186722 1 ^1B2 -105.5955935255 2 ^1B2 -105.4680368682 3 ^1B2 -105.3233383215 1 ^3B2 -105.5947139153 2 ^3B2 -105.4762331352 3 ^3B2 -105.3263186722 1 ^1A2 -105.3628891770 2 ^1A2 -105.2185381627 3 ^1A2 -105.2172386476 1 ^3A2 -105.3598309824 2 ^3A2 -105.2189272936 3 ^3A2 -105.2166678793 Total SCF energy: -105.4328182115 Total RSTAR energy: -105.7239236654 Total CCSD energy: -105.7084529806 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1398273 | 3.80489 | 30688.548 | 78.65 | | ^1A1 | 2 | 0.1624579 | 4.42070 | 35655.382 | 80.36 | | ^1A1 | 3 | 0.2072093 | 5.63845 | 45477.191 | 83.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0280925 | 0.76444 | 6165.594 | 99.48 | | ^3A1 | 2 | 0.1435073 | 3.90503 | 31496.208 | 94.78 | | ^3A1 | 3 | 0.1995575 | 5.43024 | 43797.815 | 93.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1401627 | 3.81402 | 30762.165 | 79.09 | | ^1B1 | 2 | 0.2531701 | 6.88911 | 55564.405 | 78.91 | | ^1B1 | 3 | 0.3987583 | 10.85076 | 87517.320 | 81.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1356407 | 3.69097 | 29769.703 | 94.38 | | ^3B1 | 2 | 0.2462686 | 6.70131 | 54049.701 | 94.44 | | ^3B1 | 3 | 0.3927501 | 10.68727 | 86198.674 | 94.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1401627 | 3.81402 | 30762.165 | 79.09 | | ^1B2 | 2 | 0.2531701 | 6.88911 | 55564.405 | 78.91 | | ^1B2 | 3 | 0.3987583 | 10.85076 | 87517.320 | 81.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1356407 | 3.69097 | 29769.703 | 94.38 | | ^3B2 | 2 | 0.2462686 | 6.70131 | 54049.701 | 94.44 | | ^3B2 | 3 | 0.3927501 | 10.68727 | 86198.674 | 94.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3584492 | 9.75390 | 78670.505 | 80.25 | | ^1A2 | 2 | 0.6192031 | 16.84937 | 135899.372 | 90.15 | | ^1A2 | 3 | 0.6223559 | 16.93517 | 136591.336 | 91.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3589639 | 9.76790 | 78783.467 | 94.49 | | ^3A2 | 2 | 0.6175043 | 16.80315 | 135526.534 | 97.32 | | ^3A2 | 3 | 0.6226385 | 16.94286 | 136653.363 | 96.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5686256653 2 ^1A1 -105.5459951031 3 ^1A1 -105.5012436516 1 ^3A1 -105.6803604647 2 ^3A1 -105.5649456977 3 ^3A1 -105.5088954524 1 ^1B1 -105.5682902439 2 ^1B1 -105.4552829230 3 ^1B1 -105.3096947260 1 ^3B1 -105.5728122318 2 ^3B1 -105.4621844206 3 ^3B1 -105.3157029178 1 ^1B2 -105.5682902439 2 ^1B2 -105.4552829230 3 ^1B2 -105.3096947260 1 ^3B2 -105.5728122318 2 ^3B2 -105.4621844206 3 ^3B2 -105.3157029178 1 ^1A2 -105.3500037814 2 ^1A2 -105.0892498761 3 ^1A2 -105.0860970535 1 ^3A2 -105.3494890902 2 ^3A2 -105.0909486516 3 ^3A2 -105.0858144415 Total SCF energy: -105.4328182115 Total RSTAR energy: -105.7084529806 Total CC3 energy: -105.7199835866 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1336063 | 3.63561 | 29323.191 | 71.25 | | ^1A1 | 2 | 0.1553563 | 4.22746 | 34096.770 | 76.00 | | ^1A1 | 3 | 0.2041152 | 5.55426 | 44798.110 | 76.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0358337 | 0.97508 | 7864.579 | 99.40 | | ^3A1 | 2 | 0.1442496 | 3.92523 | 31659.130 | 91.77 | | ^3A1 | 3 | 0.1981440 | 5.39177 | 43487.591 | 90.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1379458 | 3.75370 | 30275.596 | 71.06 | | ^1B1 | 2 | 0.2511009 | 6.83280 | 55110.271 | 71.23 | | ^1B1 | 3 | 0.3970240 | 10.80357 | 87136.705 | 73.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1351601 | 3.67789 | 29664.217 | 91.22 | | ^3B1 | 2 | 0.2458021 | 6.68862 | 53947.330 | 91.46 | | ^3B1 | 3 | 0.3909821 | 10.63917 | 85810.660 | 91.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1379458 | 3.75370 | 30275.596 | 71.06 | | ^1B2 | 2 | 0.2511009 | 6.83280 | 55110.271 | 71.23 | | ^1B2 | 3 | 0.3970240 | 10.80357 | 87136.705 | 73.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1351601 | 3.67789 | 29664.217 | 91.22 | | ^3B2 | 2 | 0.2458021 | 6.68862 | 53947.330 | 91.46 | | ^3B2 | 3 | 0.3909821 | 10.63917 | 85810.660 | 91.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3573604 | 9.72427 | 78431.544 | 72.68 | | ^1A2 | 2 | 0.5397532 | 14.68743 | 118462.130 | 3.01 | | ^1A2 | 3 | 0.5943450 | 16.17295 | 130443.657 | 73.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3589695 | 9.76806 | 78784.691 | 91.42 | | ^3A2 | 2 | 0.5409036 | 14.71874 | 118714.616 | 7.91 | | ^3A2 | 3 | 0.5908076 | 16.07669 | 129667.270 | 88.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5863772972 2 ^1A1 -105.5646272710 3 ^1A1 -105.5158683775 1 ^3A1 -105.6841499286 2 ^3A1 -105.5757339738 3 ^3A1 -105.5218395411 1 ^1B1 -105.5820378218 2 ^1B1 -105.4688827146 3 ^1B1 -105.3229595398 1 ^3B1 -105.5848234674 2 ^3B1 -105.4741814649 3 ^3B1 -105.3290014486 1 ^1B2 -105.5820378218 2 ^1B2 -105.4688827146 3 ^1B2 -105.3229595398 1 ^3B2 -105.5848234674 2 ^3B2 -105.4741814649 3 ^3B2 -105.3290014486 1 ^1A2 -105.3626231766 2 ^1A2 -105.1802304021 3 ^1A2 -105.1256385484 1 ^3A2 -105.3610141189 2 ^3A2 -105.1790799937 3 ^3A2 -105.1291760296 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1233.498 177.079 Date and time (Linux) : Wed Oct 9 16:39:32 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 minutes 34 seconds Total wall time used in DALTON: 2 minutes 57 seconds Date and time (Linux) : Wed Oct 9 16:39:32 2019 Host name : nazare076.cluster