************************************************************************ *************** 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 16:44:15 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 1.500 ******************************************************************* *********** 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 0.40454534 Isotope 1 3 : 0.00000000 0.00000000 -1.09545466 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 -1.0954546611 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.228329 0.000000 1.000000 0.000000 IC 3.228329 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 156545.06 MHz ( 5.221781 cm-1) @ Nuclear repulsion energy : 18.000000000000 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 0.35454407 0.90116107 3.00594978 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: 0.08 seconds Total wall time used in HERMIT: 0.06 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 -26.385978 -2.930256 -1.359953 -0.528216 -0.179379 -0.105418 Huckel EWMO eigenvalues for symmetry : 2 -0.745388 -0.114612 Huckel EWMO eigenvalues for symmetry : 3 -0.745388 -0.114612 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:15 2019 Host name : nazare078.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -105.527550573 1.94D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.933206 @ MULPOP Li 0.53; F -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.707148641 4.93D-01 -1.80D-01 4 1 1 0 Virial theorem: -V/T = 1.951530 @ MULPOP Li 0.52; F -0.52; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -105.742270699 2.38D-01 -3.51D-02 4 1 1 0 Virial theorem: -V/T = 1.948381 @ MULPOP Li 0.54; F -0.54; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -105.757783046 1.61D-01 -1.55D-02 4 1 1 0 Virial theorem: -V/T = 1.953673 @ MULPOP Li 0.48; F -0.48; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -105.765056847 8.39D-02 -7.27D-03 4 1 1 0 Virial theorem: -V/T = 1.953794 @ MULPOP Li 0.46; F -0.46; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -105.768543877 3.35D-02 -3.49D-03 4 1 1 0 Virial theorem: -V/T = 1.954679 @ MULPOP Li 0.43; F -0.43; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.769039514 1.10D-02 -4.96D-04 4 1 1 0 Virial theorem: -V/T = 1.954934 @ MULPOP Li 0.42; F -0.42; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.769088770 3.29D-03 -4.93D-05 4 1 1 0 Virial theorem: -V/T = 1.955055 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 9 -105.769090066 8.42D-04 -1.30D-06 4 1 1 0 Virial theorem: -V/T = 1.955010 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 10 -105.769090123 2.72D-04 -5.72D-08 4 1 1 0 Virial theorem: -V/T = 1.955035 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 11 -105.769090133 3.50D-05 -1.06D-08 4 1 1 0 Virial theorem: -V/T = 1.955029 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 12 -105.769090133 7.11D-06 -1.09D-10 4 1 1 0 Virial theorem: -V/T = 1.955029 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 13 -105.769090133 3.70D-07 -3.20D-12 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -105.769090133426 3.70D-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 -26.17543680 -2.78948138 -1.36047352 -0.33340287 0.02645522 0.07602118 0.15561867 0.35656678 0.37182703 0.45046805 0.76852601 1.98493189 2.51612199 3.96056910 4.52274002 8.13423760 2 B1 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626 3.83220084 3 B2 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626 3.83220084 4 A2 0.37182703 3.96056910 E(LUMO) : 0.02645522 au (symmetry 1) - E(HOMO) : -0.33340287 au (symmetry 1) ------------------------------------------ gap : 0.35985809 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.039 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.769090133426 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -123.769090133426 @ Final gradient norm: 0.000000370298 Date and time (Linux) : Wed Oct 9 16:44:15 2019 Host name : nazare078.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 -0.0006 -0.8629 0.4633 -0.6920 0.2023 -0.2900 0.0152 2 Li :s -0.0022 0.0150 0.0412 -0.4872 0.0283 -0.3991 0.6943 3 Li :s 0.0002 0.0075 0.0171 -0.2073 -0.8973 0.9366 -1.3439 4 Li :pz -0.0005 -0.0088 -0.0719 0.3065 -0.0585 -0.1472 -0.6932 5 Li :pz 0.0001 0.0059 0.0252 -0.1894 0.6566 0.8492 0.4705 6 Li :dxx 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457 7 Li :dyy 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457 8 Li :dzz 0.0003 -0.0025 -0.0178 0.0445 0.0500 -0.0938 0.2022 9 F :s -1.0011 0.0034 -0.0048 0.0459 -0.0148 0.0065 -0.0142 10 F :s -0.0082 -0.3253 -0.9509 0.3352 -0.0492 -0.0208 -0.0527 11 F :s 0.0043 0.1378 -0.0117 -0.1669 0.1366 -0.0261 0.2803 12 F :pz 0.0012 0.2209 -0.1151 -1.0604 0.2170 -0.2489 -0.1429 13 F :pz -0.0008 -0.1076 0.0053 0.0834 -0.0401 0.0651 -0.1630 14 F :dxx 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000 15 F :dyy 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000 16 F :dzz 0.0008 -0.0181 -0.0029 0.0149 0.0018 -0.0008 -0.0042 Orbital 8 9 10 11 12 13 14 1 Li :s 0.5393 0.0000 0.2487 1.5706 0.9071 -2.2486 -0.0000 2 Li :s 0.7489 0.0000 0.6468 5.0992 1.9605 -4.9665 -0.0000 3 Li :s -0.6453 -0.0000 -0.5216 0.1172 0.0459 0.4644 0.0000 4 Li :pz 1.0486 -0.0000 1.1353 0.6360 -0.6514 -0.7657 -0.0000 5 Li :pz -0.5547 0.0000 -0.4061 -0.2503 0.1469 0.2935 0.0000 6 Li :dxx 0.2060 -0.4994 -0.1977 -1.3153 -0.3987 0.9335 0.0441 7 Li :dyy 0.2060 0.4994 -0.1977 -1.3153 -0.3987 0.9335 -0.0441 8 Li :dzz -0.2399 -0.0000 0.7374 -1.1367 -0.8544 0.9265 0.0000 9 F :s -0.0242 0.0000 0.0441 -0.0066 -0.2322 -0.7182 0.0000 10 F :s -0.3392 0.0000 -0.0734 -0.1785 -1.0430 -2.7901 0.0000 11 F :s -0.2148 0.0000 -0.9610 -0.7777 1.3895 4.9573 0.0000 12 F :pz 0.2785 0.0000 -0.2082 0.1459 -1.2389 0.3611 0.0000 13 F :pz -0.0559 0.0000 -0.3468 -0.0938 2.2175 -1.0816 -0.0000 14 F :dxx -0.0060 -0.0072 0.0131 0.0019 -0.0784 -0.0767 -0.5013 15 F :dyy -0.0060 0.0072 0.0131 0.0019 -0.0784 -0.0767 0.5013 16 F :dzz -0.0076 -0.0000 0.0158 -0.0101 -0.0003 -0.2600 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303 2 Li :px 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706 3 Li :dxz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218 4 F :px -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847 5 F :px -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004 6 F :dxz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303 2 Li :py 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706 3 Li :dyz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218 4 F :py -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847 5 F :py -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004 6 F :dyz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9988 -0.0882 2 F :dxy -0.0143 1.0026 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 16:44:15 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1754 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.7895 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -105.9891419624210158 Iter. 1: Coupled cluster CC2 energy : -105.9867791725933017 Iter. 2: Coupled cluster CC2 energy : -105.9991218874301353 Iter. 3: Coupled cluster CC2 energy : -106.0080467504646009 Iter. 4: Coupled cluster CC2 energy : -106.0113909073600382 Iter. 5: Coupled cluster CC2 energy : -106.0109990211506386 Iter. 6: Coupled cluster CC2 energy : -106.0122120803150523 Iter. 7: Coupled cluster CC2 energy : -106.0133013172847427 Iter. 8: Coupled cluster CC2 energy : -106.0127441886399566 Iter. 9: Coupled cluster CC2 energy : -106.0127766562552409 Iter. 10: Coupled cluster CC2 energy : -106.0127439613884093 Iter. 11: Coupled cluster CC2 energy : -106.0127520201881026 Iter. 12: Coupled cluster CC2 energy : -106.0127396598430209 Iter. 13: Coupled cluster CC2 energy : -106.0127426181762615 Iter. 14: Coupled cluster CC2 energy : -106.0127422506616739 Iter. 15: Coupled cluster CC2 energy : -106.0127424144300932 Iter. 16: Coupled cluster CC2 energy : -106.0127443315036260 Iter. 17: Coupled cluster CC2 energy : -106.0127444951454692 Iter. 18: Coupled cluster CC2 energy : -106.0127446727285729 Iter. 19: Coupled cluster CC2 energy : -106.0127448495861557 Iter. 20: Coupled cluster CC2 energy : -106.0127449119135719 Iter. 21: Coupled cluster CC2 energy : -106.0127449319464148 Iter. 22: Coupled cluster CC2 energy : -106.0127449320249013 CC2 energy converged to within 0.10D-07 is -106.012744932025 Final 2-norm of the CC vector function: 1.19901624D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7690901334 Total MP2 energy: -105.9891419624 Total CC2 energy: -106.0127449320 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112687453 3.0277765798 2 0.1536179862 4.1801580437 3 0.1984388206 5.3997949890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.901476186692662 @@ 1 2 -105.859126945838725 @@ 1 3 -105.814306111442647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4879 % Double Excitation Contribution : 16.5121 % ||T1||/||T2|| : 2.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.853957 | | 1 1 | 3 2 | 15 | | -0.292921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.281779 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.104997 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.176083 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.090083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.182743 Printed all double excitations greater than 0.081270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4156 % Double Excitation Contribution : 15.5844 % ||T1||/||T2|| : 2.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | -0.214556 | | 1 1 | 2 2 | 14 | | 0.862956 | | 1 1 | 4 2 | 16 | | 0.215275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.279170 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.179853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.183756 Printed all double excitations greater than 0.078954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6670 % Double Excitation Contribution : 17.3330 % ||T1||/||T2|| : 2.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.223916 | | 1 1 | 3 2 | 15 | | 0.870813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.136116 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.241246 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.161453 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.132003 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.110071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.181843 Printed all double excitations greater than 0.083266 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0660383533 1.7969950055 2 0.1468704100 3.9965471565 3 0.1959515422 5.3321127003 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.946706578678999 @@ 1 2 -105.865874521992225 @@ 1 3 -105.816793389864387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5937 % Double Excitation Contribution (+/-): 0.3029 % / 1.1034 % ||T1||/||T2|| : 8.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.843072 | | 1 1 | 2 2 | 14 | | -0.249955 | | 1 1 | 3 2 | 15 | | -0.452611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.049528 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044077 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.024485 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.024485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7325 % Double Excitation Contribution (+/-): 0.5046 % / 4.7629 % ||T1||/||T2|| : 4.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.240781 | | 1 1 | 2 2 | 14 | | 0.927483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.177635 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.056847 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.057007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0416 % Double Excitation Contribution (+/-): 0.5422 % / 5.4162 % ||T1||/||T2|| : 3.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.400125 | | 1 1 | 3 2 | 15 | | 0.872677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.176974 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.086667 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.049443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193950 Printed all double excitations greater than 0.048820 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1330331904 3.6200172568 2 0.2594889607 7.0610538082 3 0.3997554216 10.8778983675 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.879711741620767 @@ 2 2 -105.753255971311944 @@ 2 3 -105.612989510412731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0951 % Double Excitation Contribution : 20.9049 % ||T1||/||T2|| : 1.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.860979 | | 2 1 | 2 2 | 7 | | -0.218068 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.321695 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.202539 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.119150 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.177871 Printed all double excitations greater than 0.091444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6074 % Double Excitation Contribution : 17.3926 % ||T1||/||T2|| : 2.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.199559 | | 2 1 | 2 2 | 7 | | 0.885095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.271637 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.147719 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.154214 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093809 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.086401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.181777 Printed all double excitations greater than 0.083409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6097 % Double Excitation Contribution : 16.3903 % ||T1||/||T2|| : 2.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.855164 | | 1 2 | 3 1 | 13 | | -0.295729 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.275030 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.130700 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.126346 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.104737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.182877 Printed all double excitations greater than 0.080970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355120225 3.6874697103 2 0.2569150203 6.9910133259 3 0.3957243187 10.7682064778 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.877232909489891 @@ 2 2 -105.755829911753139 @@ 2 3 -105.617020613308057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1751 % Double Excitation Contribution (+/-): 0.5143 % / 5.3106 % ||T1||/||T2|| : 4.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.935255 | | 2 1 | 2 2 | 7 | | -0.251372 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.158730 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099097 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.065484 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.059463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3896 % Double Excitation Contribution (+/-): 0.4144 % / 4.1960 % ||T1||/||T2|| : 4.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.218130 | | 2 1 | 2 2 | 7 | | 0.950501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.129103 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.075913 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.054990 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.053258 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.056554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4338 % Double Excitation Contribution (+/-): 1.0974 % / 3.4688 % ||T1||/||T2|| : 4.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.887579 | | 1 2 | 3 1 | 13 | | -0.346820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 2 | 3 17 | (+) 387 | -0.055801 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.117381 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.063134 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.057456 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.053883 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.054868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042738 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1330331904 3.6200172568 2 0.2594889607 7.0610538082 3 0.3997554216 10.8778983675 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.879711741620767 @@ 3 2 -105.753255971311944 @@ 3 3 -105.612989510412731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0951 % Double Excitation Contribution : 20.9049 % ||T1||/||T2|| : 1.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.860979 | | 3 1 | 2 2 | 7 | | -0.218068 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.321695 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.202539 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.119150 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.177871 Printed all double excitations greater than 0.091444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6074 % Double Excitation Contribution : 17.3926 % ||T1||/||T2|| : 2.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.199559 | | 3 1 | 2 2 | 7 | | 0.885095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.271637 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.147719 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.154214 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093809 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.086401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.181777 Printed all double excitations greater than 0.083409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6097 % Double Excitation Contribution : 16.3903 % ||T1||/||T2|| : 2.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.855164 | | 1 3 | 3 1 | 15 | | -0.295729 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.275030 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.130700 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.126346 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.104737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.182877 Printed all double excitations greater than 0.080970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355120225 3.6874697103 2 0.2569150203 6.9910133259 3 0.3957243187 10.7682064778 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.877232909489891 @@ 3 2 -105.755829911753139 @@ 3 3 -105.617020613308071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1751 % Double Excitation Contribution (+/-): 0.5143 % / 5.3106 % ||T1||/||T2|| : 4.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.935255 | | 3 1 | 2 2 | 7 | | -0.251372 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.158730 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099097 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.065484 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.059463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3896 % Double Excitation Contribution (+/-): 0.4144 % / 4.1960 % ||T1||/||T2|| : 4.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.218130 | | 3 1 | 2 2 | 7 | | 0.950501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.129103 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.075913 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.054990 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.053258 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.056554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4338 % Double Excitation Contribution (+/-): 1.0974 % / 3.4688 % ||T1||/||T2|| : 4.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.887579 | | 1 3 | 3 1 | 15 | | -0.346820 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.117381 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.063134 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.057456 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.053883 | | 1 1 3 1 | 11 7 1 2 | 23 19 | (+) 455 | -0.055801 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.054868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042738 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3717748072 10.1165071189 2 0.4245793989 11.5533931504 3 0.4258686421 11.5884752422 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.640970124802948 @@ 4 2 -105.588165533151980 @@ 4 3 -105.586876289961765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7144 % Double Excitation Contribution : 16.2856 % ||T1||/||T2|| : 2.2672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.914779 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.274775 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.166476 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.133433 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.083820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.182991 Printed all double excitations greater than 0.080711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1890 % Double Excitation Contribution : 18.8110 % ||T1||/||T2|| : 2.0775 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 | 10 | | 0.623448 | | 3 2 | 1 1 | 5 | | 0.623448 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.206435 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.121995 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.087914 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.206435 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.121995 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.087914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.180210 Printed all double excitations greater than 0.086743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2027 % Double Excitation Contribution : 18.7973 % ||T1||/||T2|| : 2.0784 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 | 10 | | -0.624116 | | 3 2 | 1 1 | 5 | | 0.624116 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.207055 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.122369 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.088131 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.207055 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.122369 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.088131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.180225 Printed all double excitations greater than 0.086712 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3748354275 10.1997908325 2 0.4240624982 11.5393275678 3 0.4261851248 11.5970871766 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.637909504549384 @@ 4 2 -105.588682433815393 @@ 4 3 -105.586559807184813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4595 % Double Excitation Contribution (+/-): 0.4434 % / 4.0972 % ||T1||/||T2|| : 4.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.976541 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.137122 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.083168 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.062237 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.051643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2123 % Double Excitation Contribution (+/-): 3.6482 % / 5.1395 % ||T1||/||T2|| : 3.2217 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 | 10 | | 0.658034 | | 3 2 | 1 1 | 5 | | 0.658034 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.095790 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.108695 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.064234 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.095790 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.108695 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.064234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0559 % Double Excitation Contribution (+/-): 3.7136 % / 5.2305 % ||T1||/||T2|| : 3.1907 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 | 10 | | -0.660865 | | 3 2 | 1 1 | 5 | | 0.660865 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.096715 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.109663 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.064813 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.096715 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.109663 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.064813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059813 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.0127449320249013 Iter. 1: Coupled cluster CCSD energy : -105.9784780888034703 Iter. 2: Coupled cluster CCSD energy : -105.9877726914698570 Iter. 3: Coupled cluster CCSD energy : -105.9913868621163857 Iter. 4: Coupled cluster CCSD energy : -105.9900981251400509 Iter. 5: Coupled cluster CCSD energy : -105.9891617489262501 Iter. 6: Coupled cluster CCSD energy : -105.9884312356585241 Iter. 7: Coupled cluster CCSD energy : -105.9882304834924867 Iter. 8: Coupled cluster CCSD energy : -105.9882032405484864 Iter. 9: Coupled cluster CCSD energy : -105.9882220814048708 Iter. 10: Coupled cluster CCSD energy : -105.9881982044650783 Iter. 11: Coupled cluster CCSD energy : -105.9881970493640750 Iter. 12: Coupled cluster CCSD energy : -105.9881932448591328 Iter. 13: Coupled cluster CCSD energy : -105.9881890807253058 Iter. 14: Coupled cluster CCSD energy : -105.9881858866281448 Iter. 15: Coupled cluster CCSD energy : -105.9881855669085553 Iter. 16: Coupled cluster CCSD energy : -105.9881853456987528 Iter. 17: Coupled cluster CCSD energy : -105.9881853927707311 Iter. 18: Coupled cluster CCSD energy : -105.9881853607242022 Iter. 19: Coupled cluster CCSD energy : -105.9881853677669028 CCSD energy converged to within 0.10D-07 is -105.988185367767 Final 2-norm of the CC vector function: 3.75891667D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7690901334 Total RSTAR energy: -106.0127449320 Total CCSD energy: -105.9881853678 +--------------------------------------------+ ! 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: 1334 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 0.1116903393 3.0392487341 2 0.1734794316 4.7206154651 3 0.2266028627 6.1661775588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.876495028507406 @@ 1 2 -105.814705936192581 @@ 1 3 -105.761582505111789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8653 % Double Excitation Contribution : 15.1347 % ||T1||/||T2|| : 2.3680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.786890 | | 1 1 | 3 2 | 15 | | -0.408779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.192121 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.165768 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.223652 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.085856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.184245 Printed all double excitations greater than 0.077807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4710 % Double Excitation Contribution : 10.5290 % ||T1||/||T2|| : 2.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.900894 | | 1 1 | 4 2 | 16 | | 0.198792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174628 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.068203 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.148258 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.112431 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.079247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189178 Printed all double excitations greater than 0.064897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4765 % Double Excitation Contribution : 10.5235 % ||T1||/||T2|| : 2.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.435152 | | 1 1 | 3 2 | 15 | | 0.832659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.104363 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.078082 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.134523 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.130257 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.128968 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.090794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.189184 Printed all double excitations greater than 0.064880 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.0514007874 1.3986865733 2 0.1628632501 4.4317344723 3 0.2217486926 6.0340888720 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.936784580414297 @@ 1 2 -105.825322117662481 @@ 1 3 -105.766436675180699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9191 % Double Excitation Contribution (+/-): 0.1979 % / 0.8830 % ||T1||/||T2|| : 9.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.796657 | | 1 1 | 2 2 | 14 | | -0.331075 | | 1 1 | 3 2 | 15 | | -0.483765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.025096 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.037903 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.020882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7985 % Double Excitation Contribution (+/-): 0.1910 % / 3.0105 % ||T1||/||T2|| : 5.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.286284 | | 1 1 | 2 2 | 14 | | 0.901535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.122743 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.073608 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.054377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4688 % Double Excitation Contribution (+/-): 0.1870 % / 3.3443 % ||T1||/||T2|| : 5.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.510027 | | 1 1 | 3 2 | 15 | | 0.831882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.044777 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.134204 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.063187 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.042200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037583 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1583984988 4.3102424101 2 0.2695606392 7.3351181221 3 0.4218095737 11.4780223728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.829786868930483 @@ 2 2 -105.718624728531864 @@ 2 3 -105.566375794089836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3729 % Double Excitation Contribution : 12.6271 % ||T1||/||T2|| : 2.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870568 | | 2 1 | 2 2 | 7 | | -0.329567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.084138 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.206748 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.145000 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.127960 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.089154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186947 Printed all double excitations greater than 0.071069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3962 % Double Excitation Contribution : 12.6038 % ||T1||/||T2|| : 2.6333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.332345 | | 2 1 | 2 2 | 7 | | 0.871954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.210063 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.136303 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.144712 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.089613 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.072452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.186972 Printed all double excitations greater than 0.071004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4863 % Double Excitation Contribution : 10.5137 % ||T1||/||T2|| : 2.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.730103 | | 1 2 | 2 1 | 12 | | -0.325582 | | 1 2 | 3 1 | 13 | | -0.398885 | | 2 1 | 3 2 | 8 | | 0.294587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 2 | 3 17 | 387 | 0.071755 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.155333 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.092101 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.102212 | | 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.088947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.189194 Printed all double excitations greater than 0.064850 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1544714649 4.2033823799 2 0.2637244466 7.1763072414 3 0.4113868077 11.1944044821 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.833713902902474 @@ 2 2 -105.724460921187969 @@ 2 3 -105.576798560106809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6005 % Double Excitation Contribution (+/-): 0.1767 % / 3.2227 % ||T1||/||T2|| : 5.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.900228 | | 2 1 | 2 2 | 7 | | -0.382019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.041948 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.102302 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.071584 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.064618 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.046905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196571 Printed all double excitations greater than 0.036875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6156 % Double Excitation Contribution (+/-): 0.1649 % / 3.2194 % ||T1||/||T2|| : 5.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.381279 | | 2 1 | 2 2 | 7 | | 0.904030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.102772 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.068796 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.064824 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.046828 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7262 % Double Excitation Contribution (+/-): 0.2209 % / 2.0529 % ||T1||/||T2|| : 6.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.749518 | | 1 2 | 2 1 | 12 | | -0.379966 | | 1 2 | 3 1 | 13 | | -0.431595 | | 2 1 | 3 2 | 8 | | -0.259822 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.063747 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.038748 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.043153 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034789 | | 1 1 2 1 | 3 6 1 2 | 13 18 | (-) 421 | -0.036307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030158 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1583984988 4.3102424101 2 0.2695606392 7.3351181221 3 0.4218095737 11.4780223728 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.829786868930483 @@ 3 2 -105.718624728531864 @@ 3 3 -105.566375794089836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3729 % Double Excitation Contribution : 12.6271 % ||T1||/||T2|| : 2.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870568 | | 3 1 | 2 2 | 7 | | -0.329567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.084138 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.206748 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.145000 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.127960 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.089154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186947 Printed all double excitations greater than 0.071069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3962 % Double Excitation Contribution : 12.6038 % ||T1||/||T2|| : 2.6333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.332345 | | 3 1 | 2 2 | 7 | | 0.871954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.210063 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.136303 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.144712 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.089613 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.072452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.186972 Printed all double excitations greater than 0.071004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4863 % Double Excitation Contribution : 10.5137 % ||T1||/||T2|| : 2.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.730103 | | 1 3 | 2 1 | 14 | | -0.325582 | | 1 3 | 3 1 | 15 | | -0.398885 | | 3 1 | 3 2 | 8 | | 0.294587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.088947 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.155333 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.092101 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.102212 | | 1 1 3 1 | 11 7 1 2 | 23 19 | 455 | 0.071755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.189194 Printed all double excitations greater than 0.064850 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1544714649 4.2033823799 2 0.2637244466 7.1763072414 3 0.4113868077 11.1944044821 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.833713902902474 @@ 3 2 -105.724460921187969 @@ 3 3 -105.576798560106795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6005 % Double Excitation Contribution (+/-): 0.1767 % / 3.2227 % ||T1||/||T2|| : 5.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.900228 | | 3 1 | 2 2 | 7 | | -0.382019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.041948 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.102302 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.071584 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.064618 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.046905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196571 Printed all double excitations greater than 0.036875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6156 % Double Excitation Contribution (+/-): 0.1649 % / 3.2194 % ||T1||/||T2|| : 5.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.381279 | | 3 1 | 2 2 | 7 | | 0.904030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.102772 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.068796 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.064824 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.046828 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7262 % Double Excitation Contribution (+/-): 0.2209 % / 2.0529 % ||T1||/||T2|| : 6.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.749518 | | 1 3 | 2 1 | 14 | | -0.379966 | | 1 3 | 3 1 | 15 | | -0.431595 | | 3 1 | 3 2 | 8 | | -0.259822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 2 | 9 21 | (-) 489 | -0.036307 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.063747 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.038748 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.043153 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030158 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.3790433340 10.3142937940 2 0.5119648734 13.9312728727 3 0.5139330831 13.9848305827 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.609142033757323 @@ 4 2 -105.476220494344219 @@ 4 3 -105.474252284657382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9651 % Double Excitation Contribution : 12.0349 % ||T1||/||T2|| : 2.7035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.937629 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.214370 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.145782 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.138859 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.090411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.187579 Printed all double excitations greater than 0.069383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9175 % Double Excitation Contribution : 7.0825 % ||T1||/||T2|| : 3.6220 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 | 10 | | 0.630265 | | 2 3 | 2 1 | 11 | | -0.245117 | | 3 2 | 1 1 | 5 | | 0.630265 | | 3 2 | 2 1 | 6 | | -0.245117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.091578 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.066453 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.054968 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.091578 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.066453 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.054968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192787 Printed all double excitations greater than 0.053226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1177 % Double Excitation Contribution : 6.8823 % ||T1||/||T2|| : 3.6783 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 | 10 | | -0.632048 | | 2 3 | 2 1 | 11 | | 0.242889 | | 3 2 | 1 1 | 5 | | 0.632048 | | 3 2 | 2 1 | 6 | | -0.242889 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.091869 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.066651 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.055145 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.091869 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.066651 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.055145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192995 Printed all double excitations greater than 0.052468 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.3796939820 10.3319988257 2 0.5082112731 13.8291322130 3 0.5135999099 13.9757644780 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.608491385794764 @@ 4 2 -105.479974094634159 @@ 4 3 -105.474585457884942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6736 % Double Excitation Contribution (+/-): 0.1673 % / 3.1592 % ||T1||/||T2|| : 5.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.982945 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.109545 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.074633 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.070214 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.048470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4700 % Double Excitation Contribution (+/-): 0.7709 % / 1.7591 % ||T1||/||T2|| : 6.2069 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 | 10 | | 0.632000 | | 2 3 | 2 1 | 11 | | -0.276543 | | 3 2 | 1 1 | 5 | | 0.632000 | | 3 2 | 2 1 | 6 | | -0.276543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.034533 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.046861 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.033968 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.034533 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.046861 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.033968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.031812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3972 % Double Excitation Contribution (+/-): 0.7850 % / 1.8178 % ||T1||/||T2|| : 6.1172 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 | 10 | | -0.644981 | | 2 3 | 2 1 | 11 | | 0.251150 | | 3 2 | 1 1 | 5 | | 0.644981 | | 3 2 | 2 1 | 6 | | -0.251150 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.035289 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.047670 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.034597 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.035289 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047670 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.034597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.032267 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -105.9881853677669028 Iter. 1: Coupled cluster CC3 energy : -106.0023592358239881 Iter. 2: Coupled cluster CC3 energy : -105.9989612079226617 Iter. 3: Coupled cluster CC3 energy : -105.9996607439069720 Iter. 4: Coupled cluster CC3 energy : -106.0001289757068719 Iter. 5: Coupled cluster CC3 energy : -106.0003021642807255 Iter. 6: Coupled cluster CC3 energy : -106.0003816158867664 Iter. 7: Coupled cluster CC3 energy : -106.0004174927012315 Iter. 8: Coupled cluster CC3 energy : -106.0004344317745080 Iter. 9: Coupled cluster CC3 energy : -106.0004315937897132 Iter. 10: Coupled cluster CC3 energy : -106.0004362096470203 Iter. 11: Coupled cluster CC3 energy : -106.0004380241660868 Iter. 12: Coupled cluster CC3 energy : -106.0004386631179756 Iter. 13: Coupled cluster CC3 energy : -106.0004391781872783 Iter. 14: Coupled cluster CC3 energy : -106.0004397281345092 Iter. 15: Coupled cluster CC3 energy : -106.0004398806452741 Iter. 16: Coupled cluster CC3 energy : -106.0004399168508087 Iter. 17: Coupled cluster CC3 energy : -106.0004399247671500 CC3 energy converged to within 0.10D-07 is -106.000439924767 Final 2-norm of the CC vector function: 3.13580605D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7690901334 Total RSTAR energy: -105.9881853678 Total CC3 energy: -106.0004399248 +--------------------------------------------+ ! 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: 1334 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= 0.226603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1081301930 2.9423722265 2 0.1700807950 4.6281338603 3 0.2218287345 6.0362669222 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.892309731762666 @@ 1 2 -105.830359129738383 @@ 1 3 -105.778611190307046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8503 % Double Excitation Contribution : 25.1497 % ||T1||/||T2|| : 1.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.748928 | | 1 1 | 3 2 | 15 | | -0.376940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.273835 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.207113 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.302015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.173032 Printed all double excitations greater than 0.100299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8597 % Double Excitation Contribution : 20.1403 % ||T1||/||T2|| : 1.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.856704 | | 1 1 | 4 2 | 16 | | 0.196809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.270463 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.090131 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.206360 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.166668 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.090973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.178729 Printed all double excitations greater than 0.089756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4515 % Double Excitation Contribution : 19.5485 % ||T1||/||T2|| : 2.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.393178 | | 1 1 | 3 2 | 15 | | 0.799762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.162906 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.114219 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.197398 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.181180 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.187684 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.102568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.179389 Printed all double excitations greater than 0.088427 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= 0.221829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108172 2.943497 2 0.170124 4.629303 3 0.221878 6.037608 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.778561924733111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8882 % Double Excitation Contribution : 25.1118 % ||T1||/||T2|| : 1.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.749064 | | 1 1 | 3 2 | 15 | | -0.377078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.273523 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.207005 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.301769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.173076 Printed all double excitations greater than 0.100223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8990 % Double Excitation Contribution : 20.1010 % ||T1||/||T2|| : 1.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.856895 | | 1 1 | 4 2 | 16 | | 0.196802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.270113 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.090069 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.206158 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.166503 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.090950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.178773 Printed all double excitations greater than 0.089668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4874 % Double Excitation Contribution : 19.5126 % ||T1||/||T2|| : 2.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.393379 | | 1 1 | 3 2 | 15 | | 0.799886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.162687 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.114055 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.197198 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.181014 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.187520 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.102560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.179430 Printed all double excitations greater than 0.088346 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= 0.170124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108583 2.954700 2 0.170544 4.640735 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= 0.170544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108579 2.954576 2 0.170540 4.640621 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.829900231002128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2982 % Double Excitation Contribution : 24.7018 % ||T1||/||T2|| : 1.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.750573 | | 1 1 | 3 2 | 15 | | -0.378455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.270289 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.205756 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.299021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.173549 Printed all double excitations greater than 0.099402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3187 % Double Excitation Contribution : 19.6813 % ||T1||/||T2|| : 2.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.858902 | | 1 1 | 4 2 | 16 | | 0.196843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.266363 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.089501 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.204008 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.164417 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.090755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.179241 Printed all double excitations greater than 0.088727 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109032 2.966910 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109028 2.966789 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.891412413532109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7403 % Double Excitation Contribution : 24.2597 % ||T1||/||T2|| : 1.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.752044 | | 1 1 | 3 2 | 15 | | -0.380321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.266751 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.204229 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.296124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.174058 Printed all double excitations greater than 0.098508 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.221749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0617911379 1.6814223933 2 0.1634170118 4.4468030954 3 0.2187672987 5.9529610165 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.938648786899677 @@ 1 2 -105.837022912936405 @@ 1 3 -105.781672626104552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4576 % Double Excitation Contribution (+/-): 0.2642 % / 1.2782 % ||T1||/||T2|| : 7.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.799901 | | 1 1 | 2 2 | 14 | | -0.320974 | | 1 1 | 3 2 | 15 | | -0.480552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038152 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.048754 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.026015 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025955 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026330 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0058 % Double Excitation Contribution (+/-): 0.3421 % / 6.6521 % ||T1||/||T2|| : 3.6466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.266912 | | 1 1 | 2 2 | 14 | | 0.896711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.198682 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.113059 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.068968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192879 Printed all double excitations greater than 0.052893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4986 % Double Excitation Contribution (+/-): 0.3752 % / 7.1262 % ||T1||/||T2|| : 3.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.480249 | | 1 1 | 3 2 | 15 | | 0.825579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058985 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.211769 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.097051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.192352 Printed all double excitations greater than 0.054777 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= 0.218767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061781 1.681140 2 0.163447 4.447616 3 0.218803 5.953934 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.781636871412957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4581 % Double Excitation Contribution (+/-): 0.2642 % / 1.2777 % ||T1||/||T2|| : 7.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.799880 | | 1 1 | 2 2 | 14 | | -0.321019 | | 1 1 | 3 2 | 15 | | -0.480559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038110 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.048752 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.026010 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025958 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026325 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0154 % Double Excitation Contribution (+/-): 0.3415 % / 6.6431 % ||T1||/||T2|| : 3.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.266962 | | 1 1 | 2 2 | 14 | | 0.896731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.198518 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.113009 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.068933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5087 % Double Excitation Contribution (+/-): 0.3745 % / 7.1168 % ||T1||/||T2|| : 3.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.480331 | | 1 1 | 3 2 | 15 | | 0.825597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058957 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.211620 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.096978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054740 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= 0.163447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061773 1.680923 2 0.163792 4.457011 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= 0.163792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061774 1.680965 2 0.163795 4.457076 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.836645396457655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4798 % Double Excitation Contribution (+/-): 0.2606 % / 1.2596 % ||T1||/||T2|| : 8.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.799771 | | 1 1 | 2 2 | 14 | | -0.321398 | | 1 1 | 3 2 | 15 | | -0.480705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.037435 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.048387 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025808 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025803 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026063 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2139 % Double Excitation Contribution (+/-): 0.3318 % / 6.4543 % ||T1||/||T2|| : 3.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.268097 | | 1 1 | 2 2 | 14 | | 0.897095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.195188 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.111350 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.068489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193095 Printed all double excitations greater than 0.052100 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.061774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061741 1.680069 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.938698537285219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5143 % Double Excitation Contribution (+/-): 0.2553 % / 1.2304 % ||T1||/||T2|| : 8.1431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.799597 | | 1 1 | 2 2 | 14 | | -0.321862 | | 1 1 | 3 2 | 15 | | -0.481029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.036369 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.047774 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025463 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025525 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.025655 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.025655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.421810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527968127 4.1578127761 2 0.2666558402 7.2560745194 3 0.4169907587 11.3468957457 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.847643112081300 @@ 2 2 -105.733784084570473 @@ 2 3 -105.583449166113098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9413 % Double Excitation Contribution : 26.0587 % ||T1||/||T2|| : 1.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.803256 | | 2 1 | 2 2 | 7 | | -0.299249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.111025 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330873 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.211119 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.201356 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.103369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.171978 Printed all double excitations greater than 0.102095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1333 % Double Excitation Contribution : 23.8667 % ||T1||/||T2|| : 1.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.289830 | | 2 1 | 2 2 | 7 | | 0.821593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307652 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186412 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197236 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101194 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.125823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.174509 Printed all double excitations greater than 0.097707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4762 % Double Excitation Contribution : 22.5238 % ||T1||/||T2|| : 1.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.743299 | | 1 2 | 2 1 | 12 | | -0.273282 | | 1 2 | 3 1 | 13 | | -0.372744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.291122 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.164674 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.183055 | | 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.126345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.176041 Printed all double excitations greater than 0.094919 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= 0.416991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152864 4.159639 2 0.266702 7.257339 3 0.417049 11.348484 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.583390802462560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0063 % Double Excitation Contribution : 25.9937 % ||T1||/||T2|| : 1.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.803592 | | 2 1 | 2 2 | 7 | | -0.299423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.110975 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330337 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.210850 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.201086 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.103338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.172054 Printed all double excitations greater than 0.101968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1808 % Double Excitation Contribution : 23.8192 % ||T1||/||T2|| : 1.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.290089 | | 2 1 | 2 2 | 7 | | 0.821789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307315 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186242 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197085 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101157 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.125574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.174563 Printed all double excitations greater than 0.097610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5415 % Double Excitation Contribution : 22.4585 % ||T1||/||T2|| : 1.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.743551 | | 1 2 | 2 1 | 12 | | -0.273485 | | 1 2 | 3 1 | 13 | | -0.372948 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.290482 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.164288 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.182687 | | 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.126285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.176115 Printed all double excitations greater than 0.094781 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= 0.266702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154613 4.207247 2 0.267929 7.290712 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= 0.267929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206840 2 0.267919 7.290458 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.732520519105691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7817 % Double Excitation Contribution : 24.2183 % ||T1||/||T2|| : 1.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.812675 | | 2 1 | 2 2 | 7 | | -0.304027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109337 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.315651 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.203328 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.192746 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.102685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.174105 Printed all double excitations greater than 0.098424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5013 % Double Excitation Contribution : 22.4987 % ||T1||/||T2|| : 1.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.296764 | | 2 1 | 2 2 | 7 | | 0.827375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.297782 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.181166 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.192762 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.100605 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.118678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.176070 Printed all double excitations greater than 0.094866 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155645 4.235312 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155635 4.235039 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.844805083992497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8319 % Double Excitation Contribution : 23.1681 % ||T1||/||T2|| : 1.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.818019 | | 2 1 | 2 2 | 7 | | -0.306645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.108150 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.306811 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.198691 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.187697 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.102152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.175308 Printed all double excitations greater than 0.096267 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.411387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513594252 4.1186994722 2 0.2624754405 7.1423200570 3 0.4109556509 11.1826721111 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.849080499592233 @@ 2 2 -105.737964484273547 @@ 2 3 -105.589484273822933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7851 % Double Excitation Contribution (+/-): 0.3666 % / 7.8483 % ||T1||/||T2|| : 3.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.885509 | | 2 1 | 2 2 | 7 | | -0.355097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064049 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.180041 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.114728 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.109963 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.057360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution (+/-): 0.3162 % / 7.0140 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.341680 | | 2 1 | 2 2 | 7 | | 0.897919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054902 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.076767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3541 % Double Excitation Contribution (+/-): 0.7450 % / 5.9009 % ||T1||/||T2|| : 3.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.785583 | | 1 2 | 2 1 | 12 | | -0.334927 | | 1 2 | 3 1 | 13 | | -0.418582 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.147945 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.078915 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.090896 | | 1 1 2 1 | 3 6 1 2 | 13 18 | (-) 421 | -0.066818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051559 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= 0.410956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151356 4.118608 2 0.262473 7.142241 3 0.410952 11.182576 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 -105.589487803169561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7851 % Double Excitation Contribution (+/-): 0.3666 % / 7.8483 % ||T1||/||T2|| : 3.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.885510 | | 2 1 | 2 2 | 7 | | -0.355095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064048 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.180041 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.114729 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.109963 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.057361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution (+/-): 0.3162 % / 7.0140 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.341675 | | 2 1 | 2 2 | 7 | | 0.897921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054903 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.076766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3541 % Double Excitation Contribution (+/-): 0.7450 % / 5.9009 % ||T1||/||T2|| : 3.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.785583 | | 1 2 | 2 1 | 12 | | -0.334927 | | 1 2 | 3 1 | 13 | | -0.418582 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.147945 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.078915 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.090896 | | 1 1 2 1 | 3 6 1 2 | 13 18 | (-) 421 | -0.066818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051559 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= 0.262473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152839 4.158970 2 0.263578 7.172327 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= 0.263578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152847 4.159188 2 0.263585 7.172514 Converged root to diff. -0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.736854878875619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5220 % Double Excitation Contribution (+/-): 0.3317 % / 7.1463 % ||T1||/||T2|| : 3.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.887876 | | 2 1 | 2 2 | 7 | | -0.359154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.061858 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.169866 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.109207 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.104341 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192377 Printed all double excitations greater than 0.054692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1921 % Double Excitation Contribution (+/-): 0.2903 % / 6.5176 % ||T1||/||T2|| : 3.6998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.348037 | | 2 1 | 2 2 | 7 | | 0.898394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.156740 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.097189 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.097313 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054379 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.072487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.193072 Printed all double excitations greater than 0.052184 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153696 4.182292 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153702 4.182449 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.846737762684469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9350 % Double Excitation Contribution (+/-): 0.3126 % / 6.7524 % ||T1||/||T2|| : 3.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.889208 | | 2 1 | 2 2 | 7 | | -0.361356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.060485 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.163997 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.105960 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.101052 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.192806 Printed all double excitations greater than 0.053160 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.421810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527968127 4.1578127761 2 0.2666558402 7.2560745194 3 0.4169907587 11.3468957457 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.847643112081300 @@ 3 2 -105.733784084570487 @@ 3 3 -105.583449166113098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9413 % Double Excitation Contribution : 26.0587 % ||T1||/||T2|| : 1.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.803256 | | 3 1 | 2 2 | 7 | | -0.299249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.111025 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330873 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.211119 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.201356 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.103369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.171978 Printed all double excitations greater than 0.102095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1333 % Double Excitation Contribution : 23.8667 % ||T1||/||T2|| : 1.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.289830 | | 3 1 | 2 2 | 7 | | 0.821593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307652 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186412 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197236 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101194 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.125823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.174509 Printed all double excitations greater than 0.097707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4762 % Double Excitation Contribution : 22.5238 % ||T1||/||T2|| : 1.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.743299 | | 1 3 | 2 1 | 14 | | -0.273282 | | 1 3 | 3 1 | 15 | | -0.372744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.126345 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.291122 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.164674 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.183055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.176041 Printed all double excitations greater than 0.094919 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= 0.416991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152864 4.159639 2 0.266702 7.257339 3 0.417049 11.348484 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.583390802462560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0063 % Double Excitation Contribution : 25.9937 % ||T1||/||T2|| : 1.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.803592 | | 3 1 | 2 2 | 7 | | -0.299423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.110975 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330337 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.210850 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.201086 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.103338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.172054 Printed all double excitations greater than 0.101968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1808 % Double Excitation Contribution : 23.8192 % ||T1||/||T2|| : 1.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.290089 | | 3 1 | 2 2 | 7 | | 0.821789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307315 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186242 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197085 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101157 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.125574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.174563 Printed all double excitations greater than 0.097610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5415 % Double Excitation Contribution : 22.4585 % ||T1||/||T2|| : 1.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.743551 | | 1 3 | 2 1 | 14 | | -0.273485 | | 1 3 | 3 1 | 15 | | -0.372948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.126285 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.290482 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.164288 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.182687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.176115 Printed all double excitations greater than 0.094781 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= 0.266702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154613 4.207247 2 0.267929 7.290712 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= 0.267929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206840 2 0.267919 7.290458 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.732520519105691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7817 % Double Excitation Contribution : 24.2183 % ||T1||/||T2|| : 1.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.812675 | | 3 1 | 2 2 | 7 | | -0.304027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109337 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.315651 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.203328 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.192746 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.102685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.174105 Printed all double excitations greater than 0.098424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5013 % Double Excitation Contribution : 22.4987 % ||T1||/||T2|| : 1.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.296764 | | 3 1 | 2 2 | 7 | | 0.827375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.297782 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.181166 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.192762 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.100605 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.118678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.176070 Printed all double excitations greater than 0.094866 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155645 4.235312 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155635 4.235039 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.844805083992497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8319 % Double Excitation Contribution : 23.1681 % ||T1||/||T2|| : 1.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.818019 | | 3 1 | 2 2 | 7 | | -0.306645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.108150 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.306811 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.198691 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.187697 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.102152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.175308 Printed all double excitations greater than 0.096267 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.411387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513594252 4.1186994722 2 0.2624754405 7.1423200570 3 0.4109556509 11.1826721111 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.849080499592219 @@ 3 2 -105.737964484273547 @@ 3 3 -105.589484273822933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7851 % Double Excitation Contribution (+/-): 0.3666 % / 7.8483 % ||T1||/||T2|| : 3.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.885509 | | 3 1 | 2 2 | 7 | | -0.355097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064049 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.180041 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.114728 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.109963 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.057360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution (+/-): 0.3162 % / 7.0140 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.341680 | | 3 1 | 2 2 | 7 | | 0.897919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054902 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.076767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3541 % Double Excitation Contribution (+/-): 0.7450 % / 5.9009 % ||T1||/||T2|| : 3.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.785583 | | 1 3 | 2 1 | 14 | | -0.334927 | | 1 3 | 3 1 | 15 | | -0.418582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 2 | 9 21 | (-) 489 | -0.066818 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.147945 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.078915 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.090896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051559 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= 0.410956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151356 4.118608 2 0.262473 7.142241 3 0.410952 11.182576 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 -105.589487803169561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7851 % Double Excitation Contribution (+/-): 0.3666 % / 7.8483 % ||T1||/||T2|| : 3.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.885510 | | 3 1 | 2 2 | 7 | | -0.355095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064048 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.180041 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.114729 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.109963 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.057361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution (+/-): 0.3162 % / 7.0140 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.341675 | | 3 1 | 2 2 | 7 | | 0.897921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054903 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.076766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3541 % Double Excitation Contribution (+/-): 0.7450 % / 5.9009 % ||T1||/||T2|| : 3.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.785583 | | 1 3 | 2 1 | 14 | | -0.334927 | | 1 3 | 3 1 | 15 | | -0.418582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 2 | 9 21 | (-) 489 | -0.066818 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.147945 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.078915 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.090896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051559 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= 0.262473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152839 4.158970 2 0.263578 7.172327 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= 0.263578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152847 4.159188 2 0.263585 7.172514 Converged root to diff. -0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.736854878875633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5220 % Double Excitation Contribution (+/-): 0.3317 % / 7.1463 % ||T1||/||T2|| : 3.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.887876 | | 3 1 | 2 2 | 7 | | -0.359154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.061858 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.169866 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.109207 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.104341 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192377 Printed all double excitations greater than 0.054692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1921 % Double Excitation Contribution (+/-): 0.2903 % / 6.5176 % ||T1||/||T2|| : 3.6998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.348037 | | 3 1 | 2 2 | 7 | | 0.898394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.156740 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.097189 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.097313 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054379 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.072487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.193072 Printed all double excitations greater than 0.052184 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153696 4.182292 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153702 4.182449 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.846737762684469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9350 % Double Excitation Contribution (+/-): 0.3126 % / 6.7524 % ||T1||/||T2|| : 3.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.889208 | | 3 1 | 2 2 | 7 | | -0.361356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.060485 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.163997 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.105960 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.101052 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.192806 Printed all double excitations greater than 0.053160 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.513933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3778443609 10.2816680753 2 0.4737698948 12.8919346333 3 0.4757422888 12.9456062050 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.622595563893626 @@ 4 2 -105.526670030013463 @@ 4 3 -105.524697635982974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7653 % Double Excitation Contribution : 23.2347 % ||T1||/||T2|| : 1.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.875890 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.326682 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.203698 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.200788 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.107129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.175232 Printed all double excitations greater than 0.096405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7321 % Double Excitation Contribution : 34.2679 % ||T1||/||T2|| : 1.3850 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 | 10 | | 0.546130 | | 2 3 | 2 1 | 11 | | -0.168029 | | 3 2 | 1 1 | 5 | | 0.546130 | | 3 2 | 2 1 | 6 | | -0.168029 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.295873 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.161360 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.165571 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.295873 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.161360 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.165571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.162151 Printed all double excitations greater than 0.117078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7084 % Double Excitation Contribution : 34.2916 % ||T1||/||T2|| : 1.3843 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 | 10 | | -0.547467 | | 2 3 | 2 1 | 11 | | 0.164379 | | 3 2 | 1 1 | 5 | | 0.547467 | | 3 2 | 2 1 | 6 | | -0.164379 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.297047 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.162013 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.166267 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.297047 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.162013 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.166267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.162121 Printed all double excitations greater than 0.117118 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= 0.475742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378127 10.289359 2 0.476415 12.963912 3 0.478406 13.018099 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= 0.478406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378099 10.288598 2 0.476244 12.959259 3 0.478234 13.013408 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= 0.478234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378102 10.288675 2 0.476259 12.959654 3 0.478249 13.013805 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.522191368057236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1052 % Double Excitation Contribution : 22.8948 % ||T1||/||T2|| : 1.8352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.877831 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.323683 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.202203 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.199297 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.106889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.175619 Printed all double excitations greater than 0.095697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6880 % Double Excitation Contribution : 32.3120 % ||T1||/||T2|| : 1.4474 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 | 10 | | 0.553358 | | 2 3 | 2 1 | 11 | | -0.172925 | | 3 2 | 1 1 | 5 | | 0.553358 | | 3 2 | 2 1 | 6 | | -0.172925 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.284650 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.157017 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.160151 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.284650 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.157017 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.160151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.164545 Printed all double excitations greater than 0.113687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6815 % Double Excitation Contribution : 32.3185 % ||T1||/||T2|| : 1.4471 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 | 10 | | -0.554774 | | 2 3 | 2 1 | 11 | | 0.169209 | | 3 2 | 1 1 | 5 | | 0.554774 | | 3 2 | 2 1 | 6 | | -0.169209 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.285818 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.157668 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.160840 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.285818 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.157668 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.160840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.164538 Printed all double excitations greater than 0.113699 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= 0.476259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378128 10.289389 2 0.476380 12.962971 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= 0.476380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378126 10.289335 2 0.476370 12.962694 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.524069687449341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1191 % Double Excitation Contribution : 22.8809 % ||T1||/||T2|| : 1.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.877911 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.323580 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.202143 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.199254 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.106858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.175635 Printed all double excitations greater than 0.095668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7960 % Double Excitation Contribution : 32.2040 % ||T1||/||T2|| : 1.4509 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 | 10 | | 0.553813 | | 2 3 | 2 1 | 11 | | -0.173017 | | 3 2 | 1 1 | 5 | | 0.553813 | | 3 2 | 2 1 | 6 | | -0.173017 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.284018 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.156788 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.159846 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.284018 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.156788 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.159846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.164677 Printed all double excitations greater than 0.113497 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378772 10.306914 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378765 10.306723 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.621674801796615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9468 % Double Excitation Contribution : 22.0532 % ||T1||/||T2|| : 1.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.882615 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.316222 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.198408 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.195587 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.106201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.176575 Printed all double excitations greater than 0.093922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.513600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793162867 10.3217212155 2 0.4717931864 12.8381456619 3 0.4750899982 12.9278564758 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.621123638030198 @@ 4 2 -105.528646738399445 @@ 4 3 -105.525349926550547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6587 % Double Excitation Contribution (+/-): 0.3145 % / 7.0268 % ||T1||/||T2|| : 3.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.962262 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.179971 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.112459 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.110729 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0627 % Double Excitation Contribution (+/-): 9.8791 % / 10.0582 % ||T1||/||T2|| : 2.0039 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 | 10 | | 0.595795 | | 2 3 | 2 1 | 11 | | -0.202735 | | 3 2 | 1 1 | 5 | | 0.595795 | | 3 2 | 2 1 | 6 | | -0.202735 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.166689 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.159781 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.091716 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.089724 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.166689 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.159781 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | 0.091716 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.089724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.178955 Printed all double excitations greater than 0.089303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6196 % Double Excitation Contribution (+/-): 10.1281 % / 10.2523 % ||T1||/||T2|| : 1.9765 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 | 10 | | -0.601066 | | 2 3 | 2 1 | 11 | | 0.185561 | | 3 2 | 1 1 | 5 | | 0.601066 | | 3 2 | 2 1 | 6 | | -0.185561 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.169452 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.161963 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.093287 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.090879 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.169452 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.161963 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.093287 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.090879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.178460 Printed all double excitations greater than 0.090289 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= 0.475090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379593 10.329250 2 0.474382 12.908581 3 0.477766 13.000682 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= 0.477766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379571 10.328666 2 0.474219 12.904166 3 0.477597 12.996081 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= 0.477597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379570 10.328633 2 0.474222 12.904225 3 0.477600 12.996146 Converged root to diff. -0.000002 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.522840316357701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8004 % Double Excitation Contribution (+/-): 0.3070 % / 6.8926 % ||T1||/||T2|| : 3.5902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.963004 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.177906 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.111374 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.109612 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.192666 Printed all double excitations greater than 0.053664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5919 % Double Excitation Contribution (+/-): 8.9919 % / 9.4162 % ||T1||/||T2|| : 2.1053 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 | 10 | | 0.600370 | | 2 3 | 2 1 | 11 | | -0.207454 | | 3 2 | 1 1 | 5 | | 0.600370 | | 3 2 | 2 1 | 6 | | -0.207454 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.157930 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.153170 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.087375 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.086422 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.157930 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.153170 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | 0.087375 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.086422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.180656 Printed all double excitations greater than 0.085809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1781 % Double Excitation Contribution (+/-): 9.2194 % / 9.6025 % ||T1||/||T2|| : 2.0768 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 | 10 | | -0.606008 | | 2 3 | 2 1 | 11 | | 0.189826 | | 3 2 | 1 1 | 5 | | 0.606008 | | 3 2 | 2 1 | 6 | | -0.189826 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.160596 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.155306 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.088892 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.087556 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.160596 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.155306 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.088892 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.087556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.180198 Printed all double excitations greater than 0.086768 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= 0.474222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379609 10.329686 2 0.474426 12.909799 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= 0.474426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379610 10.329726 2 0.474424 12.909731 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.526016043379684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8102 % Double Excitation Contribution (+/-): 0.3063 % / 6.8835 % ||T1||/||T2|| : 3.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.963055 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.177774 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.111302 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.109559 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.192676 Printed all double excitations greater than 0.053628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7297 % Double Excitation Contribution (+/-): 8.9139 % / 9.3564 % ||T1||/||T2|| : 2.1150 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 | 10 | | 0.600875 | | 2 3 | 2 1 | 11 | | -0.207625 | | 3 2 | 1 1 | 5 | | 0.600875 | | 3 2 | 2 1 | 6 | | -0.207625 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.157126 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.152548 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.086996 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.086096 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.157126 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.152548 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | 0.086996 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.086096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.180809 Printed all double excitations greater than 0.085487 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380215 10.346186 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380219 10.346298 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.620220470880838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1375 % Double Excitation Contribution (+/-): 0.2898 % / 6.5727 % ||T1||/||T2|| : 3.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.964763 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.172926 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.108715 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.106938 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052393 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.7690901334 Total MP2 energy: -105.9891419624 Total CC2 energy: -106.0127449320 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1112687 | 3.02778 | 24420.667 | 83.49 | | ^1A1 | 2 | 0.1536180 | 4.18016 | 33715.251 | 84.42 | | ^1A1 | 3 | 0.1984388 | 5.39979 | 43552.287 | 82.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0660384 | 1.79700 | 14493.743 | 98.59 | | ^3A1 | 2 | 0.1468704 | 3.99655 | 32234.329 | 94.73 | | ^3A1 | 3 | 0.1959515 | 5.33211 | 43006.392 | 94.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1330332 | 3.62002 | 29197.410 | 79.10 | | ^1B1 | 2 | 0.2594890 | 7.06105 | 56951.243 | 82.61 | | ^1B1 | 3 | 0.3997554 | 10.87790 | 87736.173 | 83.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1355120 | 3.68747 | 29741.451 | 94.18 | | ^3B1 | 2 | 0.2569150 | 6.99101 | 56386.329 | 95.39 | | ^3B1 | 3 | 0.3957243 | 10.76821 | 86851.448 | 95.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1330332 | 3.62002 | 29197.410 | 79.10 | | ^1B2 | 2 | 0.2594890 | 7.06105 | 56951.243 | 82.61 | | ^1B2 | 3 | 0.3997554 | 10.87790 | 87736.173 | 83.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1355120 | 3.68747 | 29741.451 | 94.18 | | ^3B2 | 2 | 0.2569150 | 6.99101 | 56386.329 | 95.39 | | ^3B2 | 3 | 0.3957243 | 10.76821 | 86851.448 | 95.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3717748 | 10.11651 | 81595.138 | 83.71 | | ^1A2 | 2 | 0.4245794 | 11.55339 | 93184.406 | 81.19 | | ^1A2 | 3 | 0.4258686 | 11.58848 | 93467.362 | 81.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3748354 | 10.19979 | 82266.867 | 95.46 | | ^3A2 | 2 | 0.4240625 | 11.53933 | 93070.960 | 91.21 | | ^3A2 | 3 | 0.4261851 | 11.59709 | 93536.822 | 91.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9014761867 2 ^1A1 -105.8591269458 3 ^1A1 -105.8143061114 1 ^3A1 -105.9467065787 2 ^3A1 -105.8658745220 3 ^3A1 -105.8167933899 1 ^1B1 -105.8797117416 2 ^1B1 -105.7532559713 3 ^1B1 -105.6129895104 1 ^3B1 -105.8772329095 2 ^3B1 -105.7558299118 3 ^3B1 -105.6170206133 1 ^1B2 -105.8797117416 2 ^1B2 -105.7532559713 3 ^1B2 -105.6129895104 1 ^3B2 -105.8772329095 2 ^3B2 -105.7558299118 3 ^3B2 -105.6170206133 1 ^1A2 -105.6409701248 2 ^1A2 -105.5881655332 3 ^1A2 -105.5868762900 1 ^3A2 -105.6379095045 2 ^3A2 -105.5886824338 3 ^3A2 -105.5865598072 Total SCF energy: -105.7690901334 Total RSTAR energy: -106.0127449320 Total CCSD energy: -105.9881853678 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1116903 | 3.03925 | 24513.196 | 84.87 | | ^1A1 | 2 | 0.1734794 | 4.72062 | 38074.334 | 89.47 | | ^1A1 | 3 | 0.2266029 | 6.16618 | 49733.579 | 89.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0514008 | 1.39869 | 11281.169 | 98.92 | | ^3A1 | 2 | 0.1628633 | 4.43173 | 35744.351 | 96.80 | | ^3A1 | 3 | 0.2217487 | 6.03409 | 48668.212 | 96.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1583985 | 4.31024 | 34764.452 | 87.37 | | ^1B1 | 2 | 0.2695606 | 7.33512 | 59161.721 | 87.40 | | ^1B1 | 3 | 0.4218096 | 11.47802 | 92576.500 | 89.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1544715 | 4.20338 | 33902.567 | 96.60 | | ^3B1 | 2 | 0.2637244 | 7.17631 | 57880.825 | 96.62 | | ^3B1 | 3 | 0.4113868 | 11.19440 | 90288.967 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1583985 | 4.31024 | 34764.452 | 87.37 | | ^1B2 | 2 | 0.2695606 | 7.33512 | 59161.721 | 87.40 | | ^1B2 | 3 | 0.4218096 | 11.47802 | 92576.500 | 89.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1544715 | 4.20338 | 33902.567 | 96.60 | | ^3B2 | 2 | 0.2637244 | 7.17631 | 57880.825 | 96.62 | | ^3B2 | 3 | 0.4113868 | 11.19440 | 90288.967 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3790433 | 10.31429 | 83190.395 | 87.97 | | ^1A2 | 2 | 0.5119649 | 13.93127 | 112363.301 | 92.92 | | ^1A2 | 3 | 0.5139331 | 13.98483 | 112795.273 | 93.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3796940 | 10.33200 | 83333.196 | 96.67 | | ^3A2 | 2 | 0.5082113 | 13.82913 | 111539.481 | 97.47 | | ^3A2 | 3 | 0.5135999 | 13.97576 | 112722.150 | 97.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8764950285 2 ^1A1 -105.8147059362 3 ^1A1 -105.7615825051 1 ^3A1 -105.9367845804 2 ^3A1 -105.8253221177 3 ^3A1 -105.7664366752 1 ^1B1 -105.8297868689 2 ^1B1 -105.7186247285 3 ^1B1 -105.5663757941 1 ^3B1 -105.8337139029 2 ^3B1 -105.7244609212 3 ^3B1 -105.5767985601 1 ^1B2 -105.8297868689 2 ^1B2 -105.7186247285 3 ^1B2 -105.5663757941 1 ^3B2 -105.8337139029 2 ^3B2 -105.7244609212 3 ^3B2 -105.5767985601 1 ^1A2 -105.6091420338 2 ^1A2 -105.4762204943 3 ^1A2 -105.4742522847 1 ^3A2 -105.6084913858 2 ^3A2 -105.4799740946 3 ^3A2 -105.4745854579 Total SCF energy: -105.7690901334 Total RSTAR energy: -105.9881853678 Total CC3 energy: -106.0004399248 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1090275 | 2.96679 | 23928.773 | 75.74 | | ^1A1 | 2 | 0.1705397 | 4.64062 | 37429.136 | 80.32 | | ^1A1 | 3 | 0.2218780 | 6.03761 | 48696.592 | 80.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0617414 | 1.68007 | 13550.668 | 98.51 | | ^3A1 | 2 | 0.1637945 | 4.45708 | 35948.743 | 93.21 | | ^3A1 | 3 | 0.2188031 | 5.95393 | 48021.719 | 92.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1556348 | 4.23504 | 34157.899 | 76.83 | | ^1B1 | 2 | 0.2679194 | 7.29046 | 58801.512 | 77.50 | | ^1B1 | 3 | 0.4170491 | 11.34848 | 91531.702 | 77.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1537022 | 4.18245 | 33733.725 | 92.94 | | ^3B1 | 2 | 0.2635850 | 7.17251 | 57850.230 | 93.19 | | ^3B1 | 3 | 0.4109521 | 11.18258 | 90193.565 | 93.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1556348 | 4.23504 | 34157.899 | 76.83 | | ^1B2 | 2 | 0.2679194 | 7.29046 | 58801.512 | 77.50 | | ^1B2 | 3 | 0.4170491 | 11.34848 | 91531.702 | 77.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1537022 | 4.18245 | 33733.725 | 92.94 | | ^3B2 | 2 | 0.2635850 | 7.17251 | 57850.230 | 93.19 | | ^3B2 | 3 | 0.4109521 | 11.18258 | 90193.565 | 93.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3787651 | 10.30672 | 83129.335 | 77.95 | | ^1A2 | 2 | 0.4763702 | 12.96269 | 104551.181 | 67.80 | | ^1A2 | 3 | 0.4782486 | 13.01381 | 104963.425 | 67.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3802195 | 10.34630 | 83448.524 | 93.14 | | ^3A2 | 2 | 0.4744239 | 12.90973 | 104124.006 | 81.73 | | ^3A2 | 3 | 0.4775996 | 12.99615 | 104820.997 | 81.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8914124135 2 ^1A1 -105.8299002310 3 ^1A1 -105.7785619247 1 ^3A1 -105.9386985373 2 ^3A1 -105.8366453965 3 ^3A1 -105.7816368714 1 ^1B1 -105.8448050840 2 ^1B1 -105.7325205191 3 ^1B1 -105.5833908025 1 ^3B1 -105.8467377627 2 ^3B1 -105.7368548789 3 ^3B1 -105.5894878032 1 ^1B2 -105.8448050840 2 ^1B2 -105.7325205191 3 ^1B2 -105.5833908025 1 ^3B2 -105.8467377627 2 ^3B2 -105.7368548789 3 ^3B2 -105.5894878032 1 ^1A2 -105.6216748018 2 ^1A2 -105.5240696874 3 ^1A2 -105.5221913681 1 ^3A2 -105.6202204709 2 ^3A2 -105.5260160434 3 ^3A2 -105.5228403164 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 804.104 133.871 Date and time (Linux) : Wed Oct 9 16:46:29 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 24 seconds Total wall time used in DALTON: 2 minutes 14 seconds Date and time (Linux) : Wed Oct 9 16:46:29 2019 Host name : nazare078.cluster