************************************************************************ *************** 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 16:44:13 2019 Host name : nazare065.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 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.37757565 Isotope 1 3 : 0.00000000 0.00000000 -1.02242435 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.812233 0.000000 1.000000 0.000000 IC 2.812233 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179707.34 MHz ( 5.994392 cm-1) @ Nuclear repulsion energy : 19.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.33090780 0.84108367 2.80555312 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.387653 -3.002328 -1.323346 -0.491191 -0.179077 -0.105605 Huckel EWMO eigenvalues for symmetry : 2 -0.746151 -0.113849 Huckel EWMO eigenvalues for symmetry : 3 -0.746151 -0.113849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:13 2019 Host name : nazare065.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 -105.085442270 2.20D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.923125 @ MULPOP Li 0.52; F -0.52; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.315229028 5.27D-01 -2.30D-01 4 1 1 0 Virial theorem: -V/T = 1.940706 @ MULPOP Li 0.48; F -0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.372081542 2.45D-01 -5.69D-02 4 1 1 0 Virial theorem: -V/T = 1.941707 @ MULPOP Li 0.45; F -0.45; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.401950648 2.50D-01 -2.99D-02 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.949031 @ MULPOP Li 0.35; F -0.35; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.419066804 1.34D-01 -1.71D-02 4 1 1 0 Virial theorem: -V/T = 1.947663 @ MULPOP Li 0.33; F -0.33; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.425964541 1.56D-01 -6.90D-03 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.952254 @ MULPOP Li 0.26; F -0.26; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.432443754 5.40D-02 -6.48D-03 4 1 1 0 Virial theorem: -V/T = 1.952259 @ MULPOP Li 0.20; F -0.20; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.432612521 4.00D-02 -1.69D-04 4 1 1 0 Virial theorem: -V/T = 1.953669 @ MULPOP Li 0.19; F -0.19; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -105.432801617 6.05D-03 -1.89D-04 4 1 1 0 Virial theorem: -V/T = 1.953318 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 10 -105.432817564 2.73D-03 -1.59D-05 4 1 1 0 Virial theorem: -V/T = 1.953518 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 11 -105.432818194 2.82D-04 -6.30D-07 4 1 1 0 Virial theorem: -V/T = 1.953497 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 12 -105.432818211 5.13D-05 -1.74D-08 4 1 1 0 Virial theorem: -V/T = 1.953490 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 13 -105.432818211 1.63D-05 -4.57D-10 4 1 1 0 Virial theorem: -V/T = 1.953490 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 14 -105.432818212 1.28D-06 -1.44D-11 4 1 1 0 Virial theorem: -V/T = 1.953490 @ MULPOP Li 0.18; F -0.18; ----------------------------------------------------------------------------- @ 15 -105.432818212 3.20D-07 -4.26D-13 4 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -105.432818211501 3.20D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.34156448 -3.03383283 -1.44303882 -0.28421426 0.03840437 0.06766472 0.15604560 0.34720194 0.35721847 0.42083181 0.73450411 1.88798385 2.45942204 3.82310632 4.60886053 7.99251496 2 B1 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694 3.66412756 3 B2 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694 3.66412756 4 A2 0.35721847 3.82310632 E(LUMO) : 0.03840437 au (symmetry 1) - E(HOMO) : -0.28421426 au (symmetry 1) ------------------------------------------ gap : 0.32261863 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.042 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.432818211501 @ Nuclear repulsion: 19.285714285714 @ Electronic energy: -124.718532497216 @ Final gradient norm: 0.000000319568 Date and time (Linux) : Wed Oct 9 16:44:13 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0008 -0.8553 0.4518 -0.6961 0.2214 -0.3754 -0.0647 2 Li :s -0.0026 -0.0039 0.0222 -0.5859 -0.0464 -0.4842 0.7184 3 Li :s 0.0002 0.0096 0.0137 -0.2840 -0.6457 1.1853 -1.2740 4 Li :pz -0.0004 -0.0118 -0.0603 0.3965 -0.1640 0.0725 -0.5448 5 Li :pz 0.0001 0.0083 0.0216 -0.2292 0.8468 0.5874 0.4802 6 Li :dxx 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623 7 Li :dyy 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623 8 Li :dzz 0.0005 0.0037 -0.0088 0.0335 0.0607 -0.1130 0.1257 9 F :s -1.0012 0.0006 -0.0121 0.0607 -0.0219 0.0211 -0.0065 10 F :s -0.0084 -0.3724 -0.9641 0.4411 -0.1143 0.0560 -0.0180 11 F :s 0.0045 0.1948 0.0037 -0.2271 0.1669 -0.1660 0.2369 12 F :pz 0.0019 0.2527 -0.1840 -0.9728 0.2979 -0.3765 -0.2856 13 F :pz -0.0014 -0.1440 0.0123 0.1337 -0.0399 0.1063 -0.1452 14 F :dxx 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045 15 F :dyy 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045 16 F :dzz 0.0008 -0.0227 0.0002 0.0154 0.0015 0.0010 -0.0063 Orbital 8 9 10 11 12 13 14 1 Li :s 0.6297 -0.0000 -0.0213 1.4639 -0.8938 -2.4454 -0.0000 2 Li :s 0.8508 -0.0000 0.3404 4.8173 -2.0313 -5.5776 -0.0000 3 Li :s -0.7420 -0.0000 -0.3398 0.1636 -0.0778 0.4698 0.0000 4 Li :pz 1.4107 -0.0000 0.6409 0.6716 0.6964 -0.7177 0.0000 5 Li :pz -0.6998 0.0000 -0.1921 -0.2601 -0.1728 0.2797 -0.0000 6 Li :dxx 0.1052 -0.4993 -0.2268 -1.2757 0.4300 1.0668 0.0466 7 Li :dyy 0.1052 0.4993 -0.2268 -1.2757 0.4300 1.0668 -0.0466 8 Li :dzz 0.0327 0.0000 0.7751 -1.0699 0.8753 1.0926 0.0000 9 F :s -0.0263 -0.0000 0.0509 -0.0197 0.2513 -0.7123 -0.0000 10 F :s -0.4164 -0.0000 0.0894 -0.2249 1.1306 -2.7329 -0.0000 11 F :s -0.4471 0.0000 -0.7555 -0.6883 -1.4765 4.9881 0.0000 12 F :pz 0.2656 -0.0000 -0.3669 0.1538 1.2085 0.3644 -0.0000 13 F :pz -0.2156 0.0000 -0.2914 -0.2408 -2.1898 -1.1334 -0.0000 14 F :dxx -0.0066 -0.0085 0.0151 0.0014 0.0820 -0.0599 -0.5014 15 F :dyy -0.0066 0.0085 0.0151 0.0014 0.0820 -0.0599 0.5014 16 F :dzz -0.0019 0.0000 0.0168 -0.0148 0.0052 -0.2738 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318 2 Li :px 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721 3 Li :dxz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335 4 F :px -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929 5 F :px -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026 6 F :dxz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318 2 Li :py 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721 3 Li :dyz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335 4 F :py -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929 5 F :py -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026 6 F :dyz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9986 -0.0933 2 F :dxy -0.0169 1.0028 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:44:13 2019 Host name : nazare065.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 -26.3416 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.0338 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 : -105.6865416722295663 Iter. 1: Coupled cluster CC2 energy : -105.6837905882991038 Iter. 2: Coupled cluster CC2 energy : -105.6934461257486930 Iter. 3: Coupled cluster CC2 energy : -105.6972104190210473 Iter. 4: Coupled cluster CC2 energy : -105.6972735705566180 Iter. 5: Coupled cluster CC2 energy : -105.6966905332886597 Iter. 6: Coupled cluster CC2 energy : -105.6969928690583629 Iter. 7: Coupled cluster CC2 energy : -105.6970996911385328 Iter. 8: Coupled cluster CC2 energy : -105.6970381721474581 Iter. 9: Coupled cluster CC2 energy : -105.6970257827726982 Iter. 10: Coupled cluster CC2 energy : -105.6970233716469494 Iter. 11: Coupled cluster CC2 energy : -105.6970227147395036 Iter. 12: Coupled cluster CC2 energy : -105.6970231276468866 Iter. 13: Coupled cluster CC2 energy : -105.6970238313826940 Iter. 14: Coupled cluster CC2 energy : -105.6970239758221339 Iter. 15: Coupled cluster CC2 energy : -105.6970239500413271 Iter. 16: Coupled cluster CC2 energy : -105.6970239873805468 Iter. 17: Coupled cluster CC2 energy : -105.6970239810266321 CC2 energy converged to within 0.10D-07 is -105.697023981027 Final 2-norm of the CC vector function: 1.94546973D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4328182115 Total MP2 energy: -105.6865416722 Total CC2 energy: -105.6970239810 +--------------------------------------------+ ! 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 0.1342053978 3.6519146431 2 0.1657293404 4.5097247570 3 0.2024305495 5.5084154575 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.562818583208227 @@ 1 2 -105.531294640607527 @@ 1 3 -105.494593431555700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8364 % Double Excitation Contribution : 12.1636 % ||T1||/||T2|| : 2.6872 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 | | 0.803085 | | 1 1 | 2 2 | 14 | | 0.454260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.208928 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.109221 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.085092 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.075771 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.126411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.187442 Printed all double excitations greater than 0.069753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9188 % Double Excitation Contribution : 11.0812 % ||T1||/||T2|| : 2.8327 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 | | -0.582160 | | 1 1 | 2 2 | 14 | | 0.679401 | | 1 1 | 4 2 | 16 | | 0.250344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125150 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.225074 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.132666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.188594 Printed all double excitations greater than 0.066577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1231 % Double Excitation Contribution : 10.8769 % ||T1||/||T2|| : 2.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 15 | | 0.918796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.073719 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.081356 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.165342 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.141464 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.111179 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.068036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.188810 Printed all double excitations greater than 0.065960 -------------------------- 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 0.0398532743 1.0844627602 2 0.1403523224 3.8191809709 3 0.1935416171 5.2665353029 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.657170706680859 @@ 1 2 -105.556671658577102 @@ 1 3 -105.503482363949473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3635 % Double Excitation Contribution (+/-): 0.1006 % / 0.5358 % ||T1||/||T2|| : 12.4947 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 | | 0.754922 | | 1 1 | 2 2 | 14 | | -0.358818 | | 1 1 | 3 2 | 15 | | -0.523621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038672 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024787 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.023675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1633 % Double Excitation Contribution (+/-): 0.3127 % / 3.5240 % ||T1||/||T2|| : 5.0064 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 | | 0.422450 | | 1 1 | 2 2 | 14 | | 0.870357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.151349 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.046757 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.042478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6383 % Double Excitation Contribution (+/-): 0.3257 % / 4.0361 % ||T1||/||T2|| : 4.6826 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 | | 0.452675 | | 1 1 | 2 2 | 14 | | -0.235969 | | 1 1 | 3 2 | 15 | | 0.826630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.135512 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.097945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041770 ******************************************************************************* -------------------------- 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.207 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1312740855 3.5721495764 2 0.2587478827 7.0408880493 3 0.4037229514 10.9858603461 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.565749895560671 @@ 2 2 -105.438276098339173 @@ 2 3 -105.293301029582423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0712 % Double Excitation Contribution : 16.9288 % ||T1||/||T2|| : 2.2152 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 | | 0.884188 | | 2 1 | 2 2 | 7 | | -0.219338 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.247659 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.233420 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.115935 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.093308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.182287 Printed all double excitations greater than 0.082289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3659 % Double Excitation Contribution : 13.6341 % ||T1||/||T2|| : 2.5168 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 | | 0.197502 | | 2 1 | 2 2 | 7 | | 0.904403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.206597 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.156133 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.150612 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.081051 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185866 Printed all double excitations greater than 0.073849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9062 % Double Excitation Contribution : 12.0938 % ||T1||/||T2|| : 2.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | 0.932049 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.190928 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.172200 | | 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.111849 | | 1 1 2 1 | 4 11 1 1 | 14 11 | 254 | -0.072529 | | 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.080080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.187517 Printed all double excitations greater than 0.069552 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323828968 3.6023218667 2 0.2509046839 6.8274637549 3 0.4010099584 10.9120360510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.564641084262973 @@ 2 2 -105.446119297082262 @@ 2 3 -105.296014022591649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8006 % Double Excitation Contribution (+/-): 0.3099 % / 3.8895 % ||T1||/||T2|| : 4.7763 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 | | 0.938155 | | 2 1 | 2 2 | 7 | | -0.277236 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115649 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.107046 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060412 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.049853 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.042408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6737 % Double Excitation Contribution (+/-): 0.2530 % / 3.0733 % ||T1||/||T2|| : 5.3911 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 | | 0.234150 | | 2 1 | 2 2 | 7 | | 0.951984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.091254 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.079788 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.046283 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.043450 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.047744 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.047063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.036476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0108 % Double Excitation Contribution (+/-): 0.2491 % / 2.7401 % ||T1||/||T2|| : 5.6968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | -0.981086 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.092044 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.087648 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.051302 | | 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | -0.039180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034579 ******************************************************************************* -------------------------- 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.207 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1312740855 3.5721495764 2 0.2587478827 7.0408880493 3 0.4037229514 10.9858603461 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.565749895560671 @@ 3 2 -105.438276098339173 @@ 3 3 -105.293301029582423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0712 % Double Excitation Contribution : 16.9288 % ||T1||/||T2|| : 2.2152 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 | | 0.884188 | | 3 1 | 2 2 | 7 | | -0.219338 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.247659 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.233420 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.115935 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.093308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.182287 Printed all double excitations greater than 0.082289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3659 % Double Excitation Contribution : 13.6341 % ||T1||/||T2|| : 2.5168 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 | | 0.197502 | | 3 1 | 2 2 | 7 | | 0.904403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.206597 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.156133 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.150612 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.081051 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185866 Printed all double excitations greater than 0.073849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9062 % Double Excitation Contribution : 12.0938 % ||T1||/||T2|| : 2.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | 0.932049 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.190928 | | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.172200 | | 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.111849 | | 1 1 3 1 | 2 11 1 1 | 14 11 | 254 | -0.072529 | | 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.080080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.187517 Printed all double excitations greater than 0.069552 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323828968 3.6023218667 2 0.2509046839 6.8274637549 3 0.4010099584 10.9120360510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.564641084262973 @@ 3 2 -105.446119297082262 @@ 3 3 -105.296014022591649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8006 % Double Excitation Contribution (+/-): 0.3099 % / 3.8895 % ||T1||/||T2|| : 4.7763 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 | | 0.938155 | | 3 1 | 2 2 | 7 | | -0.277236 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115649 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.107046 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060412 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.049853 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.042408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6737 % Double Excitation Contribution (+/-): 0.2530 % / 3.0733 % ||T1||/||T2|| : 5.3911 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 | | 0.234150 | | 3 1 | 2 2 | 7 | | 0.951984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.091254 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.079788 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.046283 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.043450 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.047744 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.047063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.036476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0108 % Double Excitation Contribution (+/-): 0.2491 % / 2.7401 % ||T1||/||T2|| : 5.6968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | -0.981086 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.092044 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.087648 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.051302 | | 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | -0.039180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034579 ******************************************************************************* -------------------------- 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.140 Start vector guessed from diagonal ... selected element no.164 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3643843006 9.9154012026 2 0.5069739258 13.7954622800 3 0.5082555144 13.8303360779 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.332639680468205 @@ 4 2 -105.190050055202732 @@ 4 3 -105.188768466674134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1930 % Double Excitation Contribution : 12.8070 % ||T1||/||T2|| : 2.6093 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 | | 0.933611 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.207479 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.180224 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.132563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.186754 Printed all double excitations greater than 0.071574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7097 % Double Excitation Contribution : 16.2903 % ||T1||/||T2|| : 2.2669 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 | | 0.633326 | | 3 2 | 1 1 | 5 | | 0.631943 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.161199 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.133290 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.092906 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.161547 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.133588 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.093123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.182986 Printed all double excitations greater than 0.080723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7209 % Double Excitation Contribution : 16.2791 % ||T1||/||T2|| : 2.2678 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 | | -0.633016 | | 3 2 | 1 1 | 5 | | 0.633814 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.161988 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.133952 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.093312 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.161785 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.133788 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.093203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.182998 Printed all double excitations greater than 0.080695 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3675572002 10.0017401930 2 0.5065316874 13.7834283614 3 0.5088379388 13.8461846533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.329466780853821 @@ 4 2 -105.190492293587283 @@ 4 3 -105.188186042225240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8363 % Double Excitation Contribution (+/-): 0.2628 % / 2.9009 % ||T1||/||T2|| : 5.5325 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 | | 0.983902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.036603 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.099047 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087509 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057175 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.042500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5295 % Double Excitation Contribution (+/-): 3.0885 % / 4.3820 % ||T1||/||T2|| : 3.5194 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 | | -0.662706 | | 3 2 | 1 1 | 5 | | -0.662062 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.073753 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.084259 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.060425 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.069671 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.073822 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.084338 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.060485 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.069740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3902 % Double Excitation Contribution (+/-): 3.1460 % / 4.4638 % ||T1||/||T2|| : 3.4844 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 | | 0.665378 | | 3 2 | 1 1 | 5 | | -0.665925 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.074595 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.085154 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.061146 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.070435 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.074533 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.085084 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.061097 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.070378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055172 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 : -105.6970239810266321 Iter. 1: Coupled cluster CCSD energy : -105.6683118328962792 Iter. 2: Coupled cluster CCSD energy : -105.6765445023771832 Iter. 3: Coupled cluster CCSD energy : -105.6823065193466391 Iter. 4: Coupled cluster CCSD energy : -105.6844828266110454 Iter. 5: Coupled cluster CCSD energy : -105.6855038745355415 Iter. 6: Coupled cluster CCSD energy : -105.6858898954626937 Iter. 7: Coupled cluster CCSD energy : -105.6859146114771448 Iter. 8: Coupled cluster CCSD energy : -105.6859481660567184 Iter. 9: Coupled cluster CCSD energy : -105.6859535078777981 Iter. 10: Coupled cluster CCSD energy : -105.6859552203482622 Iter. 11: Coupled cluster CCSD energy : -105.6859590202983270 Iter. 12: Coupled cluster CCSD energy : -105.6859610979607851 Iter. 13: Coupled cluster CCSD energy : -105.6859619004154354 Iter. 14: Coupled cluster CCSD energy : -105.6859620250897080 Iter. 15: Coupled cluster CCSD energy : -105.6859621978813379 Iter. 16: Coupled cluster CCSD energy : -105.6859623796298706 Iter. 17: Coupled cluster CCSD energy : -105.6859623580893413 Iter. 18: Coupled cluster CCSD energy : -105.6859623807400794 Iter. 19: Coupled cluster CCSD energy : -105.6859623860391935 CCSD energy converged to within 0.10D-07 is -105.685962386039 Final 2-norm of the CC vector function: 7.51739724D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4328182115 Total RSTAR energy: -105.6970239810 Total CCSD energy: -105.6859623860 +--------------------------------------------+ ! 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 0.1399466025 3.8081407693 2 0.1640136846 4.4630393886 3 0.2082255685 5.6661059460 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.546015783545769 @@ 1 2 -105.521948701391537 @@ 1 3 -105.477736817568044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5172 % Double Excitation Contribution : 22.4828 % ||T1||/||T2|| : 1.8568 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 | | 0.797610 | | 1 1 | 2 2 | 14 | | 0.220291 | | 1 1 | 3 2 | 15 | | -0.270454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.270891 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.134664 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.308167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.176088 Printed all double excitations greater than 0.094832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3362 % Double Excitation Contribution : 20.6638 % ||T1||/||T2|| : 1.9594 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 | | 0.808499 | | 1 1 | 4 2 | 16 | | 0.266793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.284854 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.192716 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.222009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.178142 Printed all double excitations greater than 0.090915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4897 % Double Excitation Contribution : 17.5103 % ||T1||/||T2|| : 2.1705 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 | | 0.319292 | | 1 1 | 3 2 | 15 | | 0.833862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.108835 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.124786 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.186888 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.162436 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.218474 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.091387 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.093656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.181648 Printed all double excitations greater than 0.083691 -------------------------- 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 0.0302061073 0.8219499907 2 0.1452876991 3.9534794021 3 0.2006823168 5.4608436258 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.655756278759540 @@ 1 2 -105.540674686904339 @@ 1 3 -105.485280069270047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.0611 % / 0.4551 % ||T1||/||T2|| : 13.8823 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 | | 0.720567 | | 1 1 | 2 2 | 14 | | -0.396007 | | 1 1 | 3 2 | 15 | | -0.542127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.022137 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.023866 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.023689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5016 % Double Excitation Contribution (+/-): 0.0657 % / 5.4327 % ||T1||/||T2|| : 4.1457 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 | | 0.408694 | | 1 1 | 2 2 | 14 | | 0.860589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.177348 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.104512 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.060724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6818 % Double Excitation Contribution (+/-): 0.0494 % / 6.2688 % ||T1||/||T2|| : 3.8506 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 | | 0.497740 | | 1 1 | 3 2 | 15 | | 0.801000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.194887 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.114305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.193579 Printed all double excitations greater than 0.050272 ******************************************************************************* -------------------------- 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 0.1414615074 3.8493634277 2 0.2545472124 6.9265819967 3 0.4005645088 10.8999147488 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.544500878679344 @@ 2 2 -105.431415173622000 @@ 2 3 -105.285397877277134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3368 % Double Excitation Contribution : 21.6632 % ||T1||/||T2|| : 1.9016 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 | | 0.834190 | | 2 1 | 2 2 | 7 | | -0.293954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102472 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.271956 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.207743 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.213575 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.095785 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.102924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.177016 Printed all double excitations greater than 0.093088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1327 % Double Excitation Contribution : 21.8673 % ||T1||/||T2|| : 1.8902 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 | | 0.294615 | | 2 1 | 2 2 | 7 | | 0.829101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.276268 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.192785 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.231611 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096118 | | 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.096510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.176785 Printed all double excitations greater than 0.093525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3614 % Double Excitation Contribution : 19.6386 % ||T1||/||T2|| : 2.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | 0.891199 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.271411 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.205588 | | 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.213721 | | 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.107419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.179289 Printed all double excitations greater than 0.088631 ******************************************************************************* -------------------------- 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 0.1372156966 3.7338290386 2 0.2477581379 6.7418418803 3 0.3948008582 10.7430778397 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.548746689482371 @@ 2 2 -105.438204248183396 @@ 2 3 -105.291161527808981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0859 % Double Excitation Contribution (+/-): 0.0561 % / 5.8580 % ||T1||/||T2|| : 3.9886 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 | | 0.897504 | | 2 1 | 2 2 | 7 | | -0.366116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.053530 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.139938 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.105766 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.110842 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051524 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.193996 Printed all double excitations greater than 0.048638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1248 % Double Excitation Contribution (+/-): 0.0485 % / 5.8267 % ||T1||/||T2|| : 4.0026 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 | | 0.352428 | | 2 1 | 2 2 | 7 | | 0.899971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.138442 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100150 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.107488 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.050481 | | 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.051849 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.058494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.194036 Printed all double excitations greater than 0.048477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5336 % Double Excitation Contribution (+/-): 0.0539 % / 5.4125 % ||T1||/||T2|| : 4.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | -0.967385 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.143186 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.108212 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.112050 | | 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | -0.048937 | | 1 1 2 1 | 6 11 1 1 | 16 11 | (-) 256 | 0.053857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046761 ******************************************************************************* -------------------------- 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 0.1414615074 3.8493634277 2 0.2545472124 6.9265819967 3 0.4005645088 10.8999147488 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.544500878679330 @@ 3 2 -105.431415173622000 @@ 3 3 -105.285397877277134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3368 % Double Excitation Contribution : 21.6632 % ||T1||/||T2|| : 1.9016 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 | | 0.834190 | | 3 1 | 2 2 | 7 | | -0.293954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102472 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.271956 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.207743 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.213575 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.095785 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.102924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.177016 Printed all double excitations greater than 0.093088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1327 % Double Excitation Contribution : 21.8673 % ||T1||/||T2|| : 1.8902 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 | | 0.294615 | | 3 1 | 2 2 | 7 | | 0.829101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.276268 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.192785 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.231611 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096118 | | 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.096510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.176785 Printed all double excitations greater than 0.093525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3614 % Double Excitation Contribution : 19.6386 % ||T1||/||T2|| : 2.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | 0.891199 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.271411 | | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.205588 | | 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.213721 | | 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.107419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.179289 Printed all double excitations greater than 0.088631 ******************************************************************************* -------------------------- 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 0.1372156966 3.7338290386 2 0.2477581379 6.7418418803 3 0.3948008582 10.7430778397 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.548746689482371 @@ 3 2 -105.438204248183396 @@ 3 3 -105.291161527808981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0859 % Double Excitation Contribution (+/-): 0.0561 % / 5.8580 % ||T1||/||T2|| : 3.9886 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 | | 0.897504 | | 3 1 | 2 2 | 7 | | -0.366116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.053530 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.139938 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.105766 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.110842 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051524 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.193996 Printed all double excitations greater than 0.048638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1248 % Double Excitation Contribution (+/-): 0.0485 % / 5.8267 % ||T1||/||T2|| : 4.0026 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 | | 0.352428 | | 3 1 | 2 2 | 7 | | 0.899971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.138442 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100150 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.107488 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.050481 | | 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.051849 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.058494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.194036 Printed all double excitations greater than 0.048477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5336 % Double Excitation Contribution (+/-): 0.0539 % / 5.4125 % ||T1||/||T2|| : 4.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | -0.967385 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.143186 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.108212 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.112050 | | 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | -0.048937 | | 1 1 3 1 | 4 11 1 1 | 16 11 | (-) 256 | 0.053857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046761 ******************************************************************************* -------------------------- 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 0.3601380790 9.7998556357 2 0.6177945846 16.8110458041 3 0.6209238168 16.8961965441 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.325824307061495 @@ 4 2 -105.068167801448780 @@ 4 3 -105.065038569237132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4461 % Double Excitation Contribution : 20.5539 % ||T1||/||T2|| : 1.9660 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 | | 0.891121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.103451 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.282009 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.206950 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.226674 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.095360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.178265 Printed all double excitations greater than 0.090673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0921 % Double Excitation Contribution : 9.9079 % ||T1||/||T2|| : 3.0155 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 | | 0.606691 | | 2 3 | 2 1 | 11 | | -0.277551 | | 3 2 | 1 1 | 5 | | 0.606691 | | 3 2 | 2 1 | 6 | | -0.277551 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.088198 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.075562 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.066425 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.088198 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.075562 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.066425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.189834 Printed all double excitations greater than 0.062954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1569 % Double Excitation Contribution : 8.8431 % ||T1||/||T2|| : 3.2106 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 | | -0.613245 | | 2 3 | 2 1 | 11 | | 0.273019 | | 3 2 | 1 1 | 5 | | 0.613245 | | 3 2 | 2 1 | 6 | | -0.273019 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.088782 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.076071 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.066799 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.088782 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.076071 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.066799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 ******************************************************************************* -------------------------- 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 0.3606824465 9.8146686302 2 0.6161277553 16.7656890721 3 0.6212249888 16.9043918501 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.325279939514942 @@ 4 2 -105.069834630732245 @@ 4 3 -105.064737397274271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1909 % Double Excitation Contribution (+/-): 0.0485 % / 5.7606 % ||T1||/||T2|| : 4.0267 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 | | 0.970325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.056273 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.149683 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.109898 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.119055 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.052349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3146 % Double Excitation Contribution (+/-): 0.4834 % / 2.2019 % ||T1||/||T2|| : 6.0199 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 | | -0.619309 | | 2 3 | 2 1 | 11 | | 0.305957 | | 3 2 | 1 1 | 5 | | -0.619310 | | 3 2 | 2 1 | 6 | | 0.305957 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.046992 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.040349 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.035483 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.046992 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.040349 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.035483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9225 % Double Excitation Contribution (+/-): 0.5070 % / 2.5705 % ||T1||/||T2|| : 5.6120 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 | | 0.632277 | | 2 3 | 2 1 | 11 | | -0.280462 | | 3 2 | 1 1 | 5 | | -0.632276 | | 3 2 | 2 1 | 6 | | 0.280462 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047984 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.041253 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.036113 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.047984 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.041253 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.036113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035086 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 : -105.6859623860391935 Iter. 1: Coupled cluster CC3 energy : -105.6967854098499799 Iter. 2: Coupled cluster CC3 energy : -105.6945886579740517 Iter. 3: Coupled cluster CC3 energy : -105.6951311488715817 Iter. 4: Coupled cluster CC3 energy : -105.6956614123318587 Iter. 5: Coupled cluster CC3 energy : -105.6958283282763773 Iter. 6: Coupled cluster CC3 energy : -105.6958554948312212 Iter. 7: Coupled cluster CC3 energy : -105.6958912898440417 Iter. 8: Coupled cluster CC3 energy : -105.6958988974791822 Iter. 9: Coupled cluster CC3 energy : -105.6958955230226138 Iter. 10: Coupled cluster CC3 energy : -105.6958963022199214 Iter. 11: Coupled cluster CC3 energy : -105.6958959691654769 Iter. 12: Coupled cluster CC3 energy : -105.6958956550785018 Iter. 13: Coupled cluster CC3 energy : -105.6958956836177492 Iter. 14: Coupled cluster CC3 energy : -105.6958956707599242 Iter. 15: Coupled cluster CC3 energy : -105.6958956803031384 CC3 energy converged to within 0.10D-07 is -105.695895680303 Final 2-norm of the CC vector function: 1.10786529D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4328182115 Total RSTAR energy: -105.6859623860 Total CC3 energy: -105.6958956803 +--------------------------------------------+ ! 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= 0.208226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1335801509 3.6349008089 2 0.1569747395 4.2714999465 3 0.2053139546 5.5868769023 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.562315529403904 @@ 1 2 -105.538920940850943 @@ 1 3 -105.490581725702697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1318 % Double Excitation Contribution : 28.8682 % ||T1||/||T2|| : 1.5697 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 | | 0.771473 | | 1 1 | 3 2 | 15 | | -0.302390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.307285 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190579 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.352413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.168679 Printed all double excitations greater than 0.107458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8791 % Double Excitation Contribution : 24.1209 % ||T1||/||T2|| : 1.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.820811 | | 1 1 | 4 2 | 16 | | 0.242060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290786 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.234945 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.251449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.174217 Printed all double excitations greater than 0.098226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0608 % Double Excitation Contribution : 22.9392 % ||T1||/||T2|| : 1.8329 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 | | 0.313765 | | 1 1 | 3 2 | 15 | | 0.803673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.142565 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.168561 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.206593 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.177303 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.253053 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.096258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.175569 Printed all double excitations greater than 0.095790 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= 0.205314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133590 3.635171 2 0.156988 4.271860 3 0.205323 5.587131 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.490572377876290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1336 % Double Excitation Contribution : 28.8664 % ||T1||/||T2|| : 1.5698 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 | | 0.771503 | | 1 1 | 3 2 | 15 | | -0.302329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.307302 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190499 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.352410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.168682 Printed all double excitations greater than 0.107455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8835 % Double Excitation Contribution : 24.1165 % ||T1||/||T2|| : 1.7739 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 | | 0.820825 | | 1 1 | 4 2 | 16 | | 0.242069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290791 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.234896 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.251432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.174222 Printed all double excitations greater than 0.098217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0689 % Double Excitation Contribution : 22.9311 % ||T1||/||T2|| : 1.8333 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 | | 0.313795 | | 1 1 | 3 2 | 15 | | 0.803713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.142508 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.168487 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.206575 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.177290 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.253026 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.096242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.175578 Printed all double excitations greater than 0.095773 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= 0.156988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133820 3.641427 2 0.157188 4.277315 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= 0.157188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133819 3.641410 2 0.157188 4.277300 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.538707780968949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2659 % Double Excitation Contribution : 28.7341 % ||T1||/||T2|| : 1.5749 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 | | 0.772365 | | 1 1 | 3 2 | 15 | | -0.301865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.306483 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.189512 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.351668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.168838 Printed all double excitations greater than 0.107208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9808 % Double Excitation Contribution : 24.0192 % ||T1||/||T2|| : 1.7786 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 | | 0.821058 | | 1 1 | 4 2 | 16 | | 0.242526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290647 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.233899 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.250931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.174334 Printed all double excitations greater than 0.098019 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133925 3.644286 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133925 3.644276 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.561970991559349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3265 % Double Excitation Contribution : 28.6735 % ||T1||/||T2|| : 1.5772 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 | | 0.772724 | | 1 1 | 3 2 | 15 | | -0.301794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.306068 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.189344 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.351256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.168910 Printed all double excitations greater than 0.107095 -------------------------- 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= 0.200682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0364831556 0.9927571643 2 0.1455595258 3.9608761810 3 0.1992897416 5.4229497287 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.659412524699391 @@ 1 2 -105.550336154537845 @@ 1 3 -105.496605938670925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4173 % Double Excitation Contribution (+/-): 0.0700 % / 0.5127 % ||T1||/||T2|| : 13.0620 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 | | 0.717917 | | 1 1 | 2 2 | 14 | | -0.397523 | | 1 1 | 3 2 | 15 | | -0.543362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026690 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024943 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7816 % Double Excitation Contribution (+/-): 0.0874 % / 8.1310 % ||T1||/||T2|| : 3.3418 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 | | 0.395951 | | 1 1 | 2 2 | 14 | | 0.853248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.223304 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.059192 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.127688 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191605 Printed all double excitations greater than 0.057336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8370 % Double Excitation Contribution (+/-): 0.0733 % / 9.0897 % ||T1||/||T2|| : 3.1486 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 | | 0.481229 | | 1 1 | 2 2 | 14 | | -0.204875 | | 1 1 | 3 2 | 15 | | 0.789482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.240082 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.142118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190617 Printed all double excitations greater than 0.060541 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= 0.199290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036482 0.992732 2 0.145553 3.960703 3 0.199283 5.422757 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.496613031900267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4173 % Double Excitation Contribution (+/-): 0.0700 % / 0.5127 % ||T1||/||T2|| : 13.0618 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 | | 0.717924 | | 1 1 | 2 2 | 14 | | -0.397514 | | 1 1 | 3 2 | 15 | | -0.543360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026693 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024943 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7816 % Double Excitation Contribution (+/-): 0.0874 % / 8.1310 % ||T1||/||T2|| : 3.3418 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 | | 0.395940 | | 1 1 | 2 2 | 14 | | 0.853254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.223304 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.059194 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.127687 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191605 Printed all double excitations greater than 0.057335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8370 % Double Excitation Contribution (+/-): 0.0733 % / 9.0897 % ||T1||/||T2|| : 3.1486 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 | | 0.481219 | | 1 1 | 2 2 | 14 | | -0.204878 | | 1 1 | 3 2 | 15 | | 0.789487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.240082 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.142119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190617 Printed all double excitations greater than 0.060541 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= 0.145553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036487 0.992857 2 0.145650 3.963336 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.550245741266380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4194 % Double Excitation Contribution (+/-): 0.0697 % / 0.5109 % ||T1||/||T2|| : 13.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.718032 | | 1 1 | 2 2 | 14 | | -0.397420 | | 1 1 | 3 2 | 15 | | -0.543330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026519 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024932 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8753 % Double Excitation Contribution (+/-): 0.0861 % / 8.0386 % ||T1||/||T2|| : 3.3627 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 | | 0.396432 | | 1 1 | 2 2 | 14 | | 0.853536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.221855 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.058834 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.126932 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191703 Printed all double excitations greater than 0.057008 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036493 0.993014 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.659403071947793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0688 % / 0.5078 % ||T1||/||T2|| : 13.1309 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 | | 0.718229 | | 1 1 | 2 2 | 14 | | -0.397169 | | 1 1 | 3 2 | 15 | | -0.543325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026274 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024878 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015187 ******************************************************************************* -------------------------- 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= 0.400565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385218931 3.7693724548 2 0.2521706709 6.8619130113 3 0.3988808435 10.8540998856 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.557373787196298 @@ 2 2 -105.443725009441408 @@ 2 3 -105.297014836833952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1927 % Double Excitation Contribution : 29.8073 % ||T1||/||T2|| : 1.5346 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 | | 0.787333 | | 2 1 | 2 2 | 7 | | -0.284942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119680 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330688 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.246988 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.256776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.167562 Printed all double excitations greater than 0.109192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0001 % Double Excitation Contribution : 28.9999 % ||T1||/||T2|| : 1.5647 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 | | 0.278824 | | 2 1 | 2 2 | 7 | | 0.790928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325417 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221638 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263880 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.113281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.168523 Printed all double excitations greater than 0.107703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1752 % Double Excitation Contribution : 25.8248 % ||T1||/||T2|| : 1.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | 0.854459 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317778 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 | | 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.243814 | | 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.108768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.172250 Printed all double excitations greater than 0.101636 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= 0.398881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138532 3.769654 2 0.252179 6.862130 3 0.398888 10.854288 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.297007906517166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1929 % Double Excitation Contribution : 29.8071 % ||T1||/||T2|| : 1.5346 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 | | 0.787331 | | 2 1 | 2 2 | 7 | | -0.284950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119682 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330686 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.246987 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.256775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.167562 Printed all double excitations greater than 0.109192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0001 % Double Excitation Contribution : 28.9999 % ||T1||/||T2|| : 1.5647 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 | | 0.278829 | | 2 1 | 2 2 | 7 | | 0.790927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325416 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221637 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263879 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.113284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.168523 Printed all double excitations greater than 0.107703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1751 % Double Excitation Contribution : 25.8249 % ||T1||/||T2|| : 1.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | 0.854460 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317779 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 | | 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.243814 | | 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.108768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.172250 Printed all double excitations greater than 0.101636 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= 0.252179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139017 3.782851 2 0.252564 6.872621 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= 0.252564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139015 3.782798 2 0.252563 6.872579 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.443333035454089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9290 % Double Excitation Contribution : 29.0710 % ||T1||/||T2|| : 1.5620 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 | | 0.791614 | | 2 1 | 2 2 | 7 | | -0.285969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.118585 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.325493 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.243578 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.253273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.168439 Printed all double excitations greater than 0.107835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5779 % Double Excitation Contribution : 28.4221 % ||T1||/||T2|| : 1.5869 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 | | 0.280896 | | 2 1 | 2 2 | 7 | | 0.793795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.321768 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.219549 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.261841 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.110762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.169207 Printed all double excitations greater than 0.106625 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139342 3.791686 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139340 3.791647 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.556555196046347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3994 % Double Excitation Contribution : 28.6006 % ||T1||/||T2|| : 1.5800 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 | | 0.794381 | | 2 1 | 2 2 | 7 | | -0.286499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.117794 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.322193 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.241394 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.251005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.168996 Printed all double excitations greater than 0.106959 ******************************************************************************* -------------------------- 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= 0.394801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359193500 3.6985536533 2 0.2467870833 6.7154181414 3 0.3934929702 10.7074883959 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.559976330344966 @@ 2 2 -105.449108597013776 @@ 2 3 -105.302402710106222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7996 % Double Excitation Contribution (+/-): 0.0817 % / 9.1187 % ||T1||/||T2|| : 3.1415 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 | | 0.883049 | | 2 1 | 2 2 | 7 | | -0.356412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068346 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.181342 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.134510 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.141392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3019 % Double Excitation Contribution (+/-): 0.0664 % / 8.6317 % ||T1||/||T2|| : 3.2399 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 | | 0.336314 | | 2 1 | 2 2 | 7 | | 0.890799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173424 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121767 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133319 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.074887 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.060441 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8866 % Double Excitation Contribution (+/-): 0.0701 % / 8.0432 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | -0.950769 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.130794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.393493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135912 3.698341 2 0.246781 6.715254 3 0.393490 10.707397 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.302406080967728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7996 % Double Excitation Contribution (+/-): 0.0817 % / 9.1187 % ||T1||/||T2|| : 3.1415 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 | | 0.883055 | | 2 1 | 2 2 | 7 | | -0.356399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068344 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.181343 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.134511 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.141393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3020 % Double Excitation Contribution (+/-): 0.0664 % / 8.6316 % ||T1||/||T2|| : 3.2399 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 | | 0.336296 | | 2 1 | 2 2 | 7 | | 0.890805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173425 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121768 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133320 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.074883 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.060438 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8867 % Double Excitation Contribution (+/-): 0.0701 % / 8.0431 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | -0.950768 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.130793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.246781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136307 3.709093 2 0.247121 6.724514 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= 0.247121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136308 3.709140 2 0.247123 6.724550 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.448773012591090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1297 % Double Excitation Contribution (+/-): 0.0772 % / 8.7931 % ||T1||/||T2|| : 3.2053 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 | | 0.884540 | | 2 1 | 2 2 | 7 | | -0.357327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.067143 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.177462 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.131851 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.138702 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.059609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190924 Printed all double excitations greater than 0.059566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5529 % Double Excitation Contribution (+/-): 0.0631 % / 8.3840 % ||T1||/||T2|| : 3.2922 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 | | 0.338211 | | 2 1 | 2 2 | 7 | | 0.891451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.170723 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.120126 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.131412 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.073198 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.059110 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.059043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058128 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136558 3.715923 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136559 3.715953 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.559336900420107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution (+/-): 0.0746 % / 8.5927 % ||T1||/||T2|| : 3.2462 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 | | 0.885491 | | 2 1 | 2 2 | 7 | | -0.357798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.066364 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.175062 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.130188 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.137021 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.059483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058880 ******************************************************************************* -------------------------- 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= 0.400565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385218931 3.7693724548 2 0.2521706709 6.8619130113 3 0.3988808435 10.8540998856 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.557373787196298 @@ 3 2 -105.443725009441408 @@ 3 3 -105.297014836833952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1927 % Double Excitation Contribution : 29.8073 % ||T1||/||T2|| : 1.5346 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 | | 0.787333 | | 3 1 | 2 2 | 7 | | -0.284942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119680 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330688 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.246988 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.256776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.167562 Printed all double excitations greater than 0.109192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0001 % Double Excitation Contribution : 28.9999 % ||T1||/||T2|| : 1.5647 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 | | 0.278824 | | 3 1 | 2 2 | 7 | | 0.790928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325417 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221638 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263880 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.113281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.168523 Printed all double excitations greater than 0.107703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1752 % Double Excitation Contribution : 25.8248 % ||T1||/||T2|| : 1.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | 0.854459 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317778 | | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 | | 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.243814 | | 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.108768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.172250 Printed all double excitations greater than 0.101636 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= 0.398881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138532 3.769654 2 0.252179 6.862130 3 0.398888 10.854288 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.297007906517166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1929 % Double Excitation Contribution : 29.8071 % ||T1||/||T2|| : 1.5346 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 | | 0.787331 | | 3 1 | 2 2 | 7 | | -0.284950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119682 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330686 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.246987 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.256775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.167562 Printed all double excitations greater than 0.109192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0001 % Double Excitation Contribution : 28.9999 % ||T1||/||T2|| : 1.5647 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 | | 0.278829 | | 3 1 | 2 2 | 7 | | 0.790927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325416 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221637 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263879 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.113284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.168523 Printed all double excitations greater than 0.107703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1751 % Double Excitation Contribution : 25.8249 % ||T1||/||T2|| : 1.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | 0.854460 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317779 | | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 | | 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.243814 | | 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.108768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.172250 Printed all double excitations greater than 0.101636 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= 0.252179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139017 3.782851 2 0.252564 6.872621 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= 0.252564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139015 3.782798 2 0.252563 6.872579 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.443333035454103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9290 % Double Excitation Contribution : 29.0710 % ||T1||/||T2|| : 1.5620 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 | | 0.791614 | | 3 1 | 2 2 | 7 | | -0.285969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.118585 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.325493 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.243578 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.253273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.168439 Printed all double excitations greater than 0.107835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5779 % Double Excitation Contribution : 28.4221 % ||T1||/||T2|| : 1.5869 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 | | 0.280896 | | 3 1 | 2 2 | 7 | | 0.793795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.321768 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.219549 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.261841 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.110762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.169207 Printed all double excitations greater than 0.106625 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139342 3.791686 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139340 3.791647 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.556555196046347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3994 % Double Excitation Contribution : 28.6006 % ||T1||/||T2|| : 1.5800 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 | | 0.794381 | | 3 1 | 2 2 | 7 | | -0.286499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.117794 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.322193 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.241394 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.251005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.168996 Printed all double excitations greater than 0.106959 ******************************************************************************* -------------------------- 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= 0.394801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359193500 3.6985536533 2 0.2467870833 6.7154181414 3 0.3934929702 10.7074883959 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.559976330344966 @@ 3 2 -105.449108597013776 @@ 3 3 -105.302402710106222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7996 % Double Excitation Contribution (+/-): 0.0817 % / 9.1187 % ||T1||/||T2|| : 3.1415 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 | | 0.883049 | | 3 1 | 2 2 | 7 | | -0.356412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068346 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.181342 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.134510 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.141392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3019 % Double Excitation Contribution (+/-): 0.0664 % / 8.6317 % ||T1||/||T2|| : 3.2399 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 | | 0.336314 | | 3 1 | 2 2 | 7 | | 0.890799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173424 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121767 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133319 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.074887 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.060441 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8866 % Double Excitation Contribution (+/-): 0.0701 % / 8.0432 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | -0.950769 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.130794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.393493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135912 3.698341 2 0.246781 6.715254 3 0.393490 10.707397 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.302406080967728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7996 % Double Excitation Contribution (+/-): 0.0817 % / 9.1187 % ||T1||/||T2|| : 3.1415 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 | | 0.883055 | | 3 1 | 2 2 | 7 | | -0.356399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068344 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.181343 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.134511 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.141393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3020 % Double Excitation Contribution (+/-): 0.0664 % / 8.6316 % ||T1||/||T2|| : 3.2399 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 | | 0.336296 | | 3 1 | 2 2 | 7 | | 0.890805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173425 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121768 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133320 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.074883 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.060438 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8867 % Double Excitation Contribution (+/-): 0.0701 % / 8.0431 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | -0.950768 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.130793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 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= 0.246781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136307 3.709093 2 0.247121 6.724514 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= 0.247121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136308 3.709140 2 0.247123 6.724550 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.448773012591090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1297 % Double Excitation Contribution (+/-): 0.0772 % / 8.7931 % ||T1||/||T2|| : 3.2053 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 | | 0.884540 | | 3 1 | 2 2 | 7 | | -0.357327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.067143 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.177462 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.131851 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.138702 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.059609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190924 Printed all double excitations greater than 0.059566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5529 % Double Excitation Contribution (+/-): 0.0631 % / 8.3840 % ||T1||/||T2|| : 3.2922 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 | | 0.338211 | | 3 1 | 2 2 | 7 | | 0.891451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.170723 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.120126 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.131412 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.073198 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.059110 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.059043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058128 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136558 3.715923 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136559 3.715953 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.559336900420107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution (+/-): 0.0746 % / 8.5927 % ||T1||/||T2|| : 3.2462 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 | | 0.885491 | | 3 1 | 2 2 | 7 | | -0.357798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.066364 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.175062 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.130188 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.137021 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.059483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058880 ******************************************************************************* -------------------------- 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= 0.620924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3583383296 9.7508819650 2 0.5473827464 14.8950422210 3 0.5919749963 16.1084590673 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.337557350661243 @@ 4 2 -105.148512933947430 @@ 4 3 -105.103920683991944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8510 % Double Excitation Contribution : 28.1490 % ||T1||/||T2|| : 1.5977 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 | | 0.847456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107578 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.342762 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.244520 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.265767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.169530 Printed all double excitations greater than 0.106111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9723 % Double Excitation Contribution : 96.0277 % ||T1||/||T2|| : 0.2034 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 | | 0.109867 | | 2 3 | 2 1 | 11 | | -0.050984 | | 3 2 | 1 1 | 5 | | 0.109867 | | 3 2 | 2 1 | 6 | | -0.050984 | | 4 1 | 1 2 | 3 | | 0.101073 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.549214 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.462191 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.462191 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.303850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.039861 Printed all double excitations greater than 0.195987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1725 % Double Excitation Contribution : 26.8275 % ||T1||/||T2|| : 1.6515 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 | | 0.565285 | | 2 3 | 2 1 | 11 | | -0.209843 | | 3 2 | 1 1 | 5 | | 0.565285 | | 3 2 | 2 1 | 6 | | -0.209843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.108310 | | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.218484 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.149989 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.134765 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.218484 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.149989 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.134765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.171082 Printed all double excitations greater than 0.103590 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= 0.591975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358420 9.753096 2 0.550107 14.969176 3 0.593371 16.146442 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= 0.593371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358413 9.752912 2 0.549977 14.965646 3 0.593316 16.144958 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.102579382956733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9877 % Double Excitation Contribution : 28.0123 % ||T1||/||T2|| : 1.6031 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 | | 0.848262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107589 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.341698 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.243885 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.265197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.169691 Printed all double excitations greater than 0.105853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2595 % Double Excitation Contribution : 95.7405 % ||T1||/||T2|| : 0.2109 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 | | 0.114775 | | 2 3 | 2 1 | 11 | | -0.053397 | | 3 2 | 1 1 | 5 | | 0.114775 | | 3 2 | 2 1 | 6 | | -0.053397 | | 4 1 | 1 2 | 3 | | 0.101780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.543425 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.461836 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.461836 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.306996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.041277 Printed all double excitations greater than 0.195694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7265 % Double Excitation Contribution : 26.2735 % ||T1||/||T2|| : 1.6751 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 | | 0.566664 | | 2 3 | 2 1 | 11 | | -0.212354 | | 3 2 | 1 1 | 5 | | 0.566664 | | 3 2 | 2 1 | 6 | | -0.212354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.110811 | | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.212182 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.146695 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.132005 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.212182 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.146695 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.132005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.171728 Printed all double excitations greater than 0.102515 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= 0.549977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358532 9.756164 2 0.553868 15.071517 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= 0.553868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358520 9.755826 2 0.553528 15.062275 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= 0.553528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358522 9.755868 2 0.553558 15.063075 Converged root to diff. -0.000029 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.142337847871147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1640 % Double Excitation Contribution : 27.8360 % ||T1||/||T2|| : 1.6101 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 | | 0.849300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107589 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.340327 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.243072 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.264434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.169899 Printed all double excitations greater than 0.105520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7403 % Double Excitation Contribution : 95.2597 % ||T1||/||T2|| : 0.2231 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 | | 0.122740 | | 2 3 | 2 1 | 11 | | -0.057197 | | 3 2 | 1 1 | 5 | | 0.122740 | | 3 2 | 2 1 | 6 | | -0.057197 | | 4 1 | 1 2 | 3 | | 0.102515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.535830 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.460956 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.460956 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.310675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.043544 Printed all double excitations greater than 0.195202 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358987 9.768523 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358985 9.768476 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.336910795394132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9260 % Double Excitation Contribution : 27.0740 % ||T1||/||T2|| : 1.6412 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 | | 0.853772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107557 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.334427 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.239508 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.261082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.170793 Printed all double excitations greater than 0.104065 ******************************************************************************* -------------------------- 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= 0.621225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3599238948 9.7940273884 2 0.5481278264 14.9153168811 3 0.5880734025 16.0022913000 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.335971785478080 @@ 4 2 -105.147767853874896 @@ 4 3 -105.107822277770964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0197 % Double Excitation Contribution (+/-): 0.0702 % / 8.9100 % ||T1||/||T2|| : 3.1836 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 | | 0.953853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060117 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.193461 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.138481 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.150091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190809 Printed all double excitations greater than 0.059934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9993 % Double Excitation Contribution (+/-): 0.7127 % / 88.2881 % ||T1||/||T2|| : 0.3515 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 | | -0.213129 | | 2 3 | 2 1 | 11 | | 0.096037 | | 3 2 | 1 1 | 5 | | 0.213129 | | 3 2 | 2 1 | 6 | | -0.096037 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.588229 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.457567 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.457567 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.267036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.066330 Printed all double excitations greater than 0.188680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3646 % Double Excitation Contribution (+/-): 4.1003 % / 7.5351 % ||T1||/||T2|| : 2.7558 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 | | -0.614170 | | 2 3 | 2 1 | 11 | | 0.245968 | | 3 2 | 1 1 | 5 | | -0.614170 | | 3 2 | 2 1 | 6 | | 0.245968 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.100619 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.121713 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.084753 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.075314 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.100619 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.121713 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.084753 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.075314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188005 Printed all double excitations greater than 0.068221 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= 0.588073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360003 9.796178 2 0.551499 15.007042 3 0.589551 16.042510 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= 0.589551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360011 9.796385 2 0.551354 15.003113 3 0.589499 16.041090 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.106396451338114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0940 % Double Excitation Contribution (+/-): 0.0691 % / 8.8369 % ||T1||/||T2|| : 3.1982 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 | | 0.954242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060094 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.192502 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.137878 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.149507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2255 % Double Excitation Contribution (+/-): 0.7349 % / 87.0396 % ||T1||/||T2|| : 0.3732 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 | | -0.224586 | | 2 3 | 2 1 | 11 | | 0.101438 | | 3 2 | 1 1 | 5 | | 0.224586 | | 3 2 | 2 1 | 6 | | -0.101438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.579050 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.455573 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.455573 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.269182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.069930 Printed all double excitations greater than 0.187376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0017 % Double Excitation Contribution (+/-): 3.7587 % / 7.2396 % ||T1||/||T2|| : 2.8447 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 | | -0.615309 | | 2 3 | 2 1 | 11 | | 0.249157 | | 3 2 | 1 1 | 5 | | -0.615309 | | 3 2 | 2 1 | 6 | | 0.249157 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.095442 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.117945 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.082795 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.073702 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.095442 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.117945 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.082795 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.073702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.188681 Printed all double excitations greater than 0.066327 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= 0.551354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360092 9.798604 2 0.555052 15.103724 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= 0.555052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360111 9.799106 2 0.554705 15.094294 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= 0.554705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360109 9.799059 2 0.554733 15.095040 Converged root to diff. -0.000027 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.141163139945348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1726 % Double Excitation Contribution (+/-): 0.0680 % / 8.7594 % ||T1||/||T2|| : 3.2138 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 | | 0.954654 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060065 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.191503 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.137240 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.148856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6158 % Double Excitation Contribution (+/-): 0.7581 % / 85.6261 % ||T1||/||T2|| : 0.3970 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 | | -0.237040 | | 2 3 | 2 1 | 11 | | 0.106939 | | 3 2 | 1 1 | 5 | | 0.237040 | | 3 2 | 2 1 | 6 | | -0.106939 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.569485 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.453019 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.453019 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.270691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.073799 Printed all double excitations greater than 0.185886 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360504 9.809805 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360505 9.809848 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.335390375426670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5201 % Double Excitation Contribution (+/-): 0.0636 % / 8.4163 % ||T1||/||T2|| : 3.2852 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 | | 0.956471 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.059909 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.187054 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.134370 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.145918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.191332 Printed all double excitations greater than 0.058241 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.4328182115 Total MP2 energy: -105.6865416722 Total CC2 energy: -105.6970239810 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1342054 | 3.65191 | 29454.680 | 87.84 | | ^1A1 | 2 | 0.1657293 | 4.50972 | 36373.386 | 88.92 | | ^1A1 | 3 | 0.2024305 | 5.50842 | 44428.370 | 89.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0398533 | 1.08446 | 8746.783 | 99.36 | | ^3A1 | 2 | 0.1403523 | 3.81918 | 30803.774 | 96.16 | | ^3A1 | 3 | 0.1935416 | 5.26654 | 42477.475 | 95.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1312741 | 3.57215 | 28811.331 | 83.07 | | ^1B1 | 2 | 0.2587479 | 7.04089 | 56788.596 | 86.37 | | ^1B1 | 3 | 0.4037230 | 10.98586 | 88606.945 | 87.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1323829 | 3.60232 | 29054.687 | 95.80 | | ^3B1 | 2 | 0.2509047 | 6.82746 | 55067.213 | 96.67 | | ^3B1 | 3 | 0.4010100 | 10.91204 | 88011.512 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1312741 | 3.57215 | 28811.331 | 83.07 | | ^1B2 | 2 | 0.2587479 | 7.04089 | 56788.596 | 86.37 | | ^1B2 | 3 | 0.4037230 | 10.98586 | 88606.945 | 87.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1323829 | 3.60232 | 29054.687 | 95.80 | | ^3B2 | 2 | 0.2509047 | 6.82746 | 55067.213 | 96.67 | | ^3B2 | 3 | 0.4010100 | 10.91204 | 88011.512 | 97.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3643843 | 9.91540 | 79973.109 | 87.19 | | ^1A2 | 2 | 0.5069739 | 13.79546 | 111267.914 | 83.71 | | ^1A2 | 3 | 0.5082555 | 13.83034 | 111549.191 | 83.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3675572 | 10.00174 | 80669.480 | 96.84 | | ^3A2 | 2 | 0.5065317 | 13.78343 | 111170.854 | 92.53 | | ^3A2 | 3 | 0.5088379 | 13.84618 | 111677.018 | 92.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5628185832 2 ^1A1 -105.5312946406 3 ^1A1 -105.4945934316 1 ^3A1 -105.6571707067 2 ^3A1 -105.5566716586 3 ^3A1 -105.5034823639 1 ^1B1 -105.5657498956 2 ^1B1 -105.4382760983 3 ^1B1 -105.2933010296 1 ^3B1 -105.5646410843 2 ^3B1 -105.4461192971 3 ^3B1 -105.2960140226 1 ^1B2 -105.5657498956 2 ^1B2 -105.4382760983 3 ^1B2 -105.2933010296 1 ^3B2 -105.5646410843 2 ^3B2 -105.4461192971 3 ^3B2 -105.2960140226 1 ^1A2 -105.3326396805 2 ^1A2 -105.1900500552 3 ^1A2 -105.1887684667 1 ^3A2 -105.3294667809 2 ^3A2 -105.1904922936 3 ^3A2 -105.1881860422 Total SCF energy: -105.4328182115 Total RSTAR energy: -105.6970239810 Total CCSD energy: -105.6859623860 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1399466 | 3.80814 | 30714.729 | 77.52 | | ^1A1 | 2 | 0.1640137 | 4.46304 | 35996.843 | 79.34 | | ^1A1 | 3 | 0.2082256 | 5.66611 | 45700.229 | 82.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0302061 | 0.82195 | 6629.474 | 99.48 | | ^3A1 | 2 | 0.1452877 | 3.95348 | 31886.964 | 94.50 | | ^3A1 | 3 | 0.2006823 | 5.46084 | 44044.677 | 93.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1414615 | 3.84936 | 31047.212 | 78.34 | | ^1B1 | 2 | 0.2545472 | 6.92658 | 55866.655 | 78.13 | | ^1B1 | 3 | 0.4005645 | 10.89991 | 87913.747 | 80.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1372157 | 3.73383 | 30115.364 | 94.09 | | ^3B1 | 2 | 0.2477581 | 6.74184 | 54376.625 | 94.12 | | ^3B1 | 3 | 0.3948009 | 10.74308 | 86648.772 | 94.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1414615 | 3.84936 | 31047.212 | 78.34 | | ^1B2 | 2 | 0.2545472 | 6.92658 | 55866.655 | 78.13 | | ^1B2 | 3 | 0.4005645 | 10.89991 | 87913.747 | 80.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1372157 | 3.73383 | 30115.364 | 94.09 | | ^3B2 | 2 | 0.2477581 | 6.74184 | 54376.625 | 94.12 | | ^3B2 | 3 | 0.3948009 | 10.74308 | 86648.772 | 94.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3601381 | 9.79986 | 79041.171 | 79.45 | | ^1A2 | 2 | 0.6177946 | 16.81105 | 135590.237 | 90.09 | | ^1A2 | 3 | 0.6209238 | 16.89620 | 136277.025 | 91.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3606824 | 9.81467 | 79160.646 | 94.19 | | ^3A2 | 2 | 0.6161278 | 16.76569 | 135224.411 | 97.31 | | ^3A2 | 3 | 0.6212250 | 16.90439 | 136343.124 | 96.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5460157835 2 ^1A1 -105.5219487014 3 ^1A1 -105.4777368176 1 ^3A1 -105.6557562788 2 ^3A1 -105.5406746869 3 ^3A1 -105.4852800693 1 ^1B1 -105.5445008787 2 ^1B1 -105.4314151736 3 ^1B1 -105.2853978773 1 ^3B1 -105.5487466895 2 ^3B1 -105.4382042482 3 ^3B1 -105.2911615278 1 ^1B2 -105.5445008787 2 ^1B2 -105.4314151736 3 ^1B2 -105.2853978773 1 ^3B2 -105.5487466895 2 ^3B2 -105.4382042482 3 ^3B2 -105.2911615278 1 ^1A2 -105.3258243071 2 ^1A2 -105.0681678014 3 ^1A2 -105.0650385692 1 ^3A2 -105.3252799395 2 ^3A2 -105.0698346307 3 ^3A2 -105.0647373973 Total SCF energy: -105.4328182115 Total RSTAR energy: -105.6859623860 Total CC3 energy: -105.6958956803 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1339247 | 3.64428 | 29393.071 | 71.33 | | ^1A1 | 2 | 0.1571879 | 4.27730 | 34498.756 | 75.98 | | ^1A1 | 3 | 0.2053233 | 5.58713 | 45063.256 | 77.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0364926 | 0.99301 | 8009.202 | 99.42 | | ^3A1 | 2 | 0.1456499 | 3.96334 | 31966.466 | 91.88 | | ^3A1 | 3 | 0.1992826 | 5.42276 | 43737.485 | 90.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1393405 | 3.79165 | 30581.701 | 71.40 | | ^1B1 | 2 | 0.2525626 | 6.87258 | 55431.093 | 71.58 | | ^1B1 | 3 | 0.3988878 | 10.85429 | 87545.746 | 74.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1365588 | 3.71595 | 29971.188 | 91.33 | | ^3B1 | 2 | 0.2471227 | 6.72455 | 54237.156 | 91.55 | | ^3B1 | 3 | 0.3934896 | 10.70740 | 86360.984 | 91.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1393405 | 3.79165 | 30581.701 | 71.40 | | ^1B2 | 2 | 0.2525626 | 6.87258 | 55431.093 | 71.58 | | ^1B2 | 3 | 0.3988878 | 10.85429 | 87545.746 | 74.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1365588 | 3.71595 | 29971.188 | 91.33 | | ^3B2 | 2 | 0.2471227 | 6.72455 | 54237.156 | 91.55 | | ^3B2 | 3 | 0.3934896 | 10.70740 | 86360.984 | 91.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3589849 | 9.76848 | 78788.075 | 72.93 | | ^1A2 | 2 | 0.5535578 | 15.06307 | 121491.900 | 4.74 | | ^1A2 | 3 | 0.5933163 | 16.14496 | 130217.874 | 73.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3605053 | 9.80985 | 79121.768 | 91.52 | | ^3A2 | 2 | 0.5547325 | 15.09504 | 121749.719 | 13.62 | | ^3A2 | 3 | 0.5894992 | 16.04109 | 129380.125 | 89.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5619709916 2 ^1A1 -105.5387077810 3 ^1A1 -105.4905723779 1 ^3A1 -105.6594030719 2 ^3A1 -105.5502457413 3 ^3A1 -105.4966130319 1 ^1B1 -105.5565551960 2 ^1B1 -105.4433330355 3 ^1B1 -105.2970079065 1 ^3B1 -105.5593369004 2 ^3B1 -105.4487730126 3 ^3B1 -105.3024060810 1 ^1B2 -105.5565551960 2 ^1B2 -105.4433330355 3 ^1B2 -105.2970079065 1 ^3B2 -105.5593369004 2 ^3B2 -105.4487730126 3 ^3B2 -105.3024060810 1 ^1A2 -105.3369107954 2 ^1A2 -105.1423378479 3 ^1A2 -105.1025793830 1 ^3A2 -105.3353903754 2 ^3A2 -105.1411631399 3 ^3A2 -105.1063964513 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 709.991 116.654 Date and time (Linux) : Wed Oct 9 16:46:10 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 50 seconds Total wall time used in DALTON: 1 minute 57 seconds Date and time (Linux) : Wed Oct 9 16:46:10 2019 Host name : nazare065.cluster