************************************************************************ *************** 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 16:43:56 2019 Host name : nazare087.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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.35060596 Isotope 1 3 : 0.00000000 0.00000000 -0.94939404 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -0.9493940396 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.424834 0.000000 1.000000 0.000000 IC 2.424834 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 208417.98 MHz ( 6.952076 cm-1) @ Nuclear repulsion energy : 20.769230769231 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 0.30727152 0.78100626 2.60515647 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 -26.390363 -3.078868 -1.285779 -0.449827 -0.178569 -0.105793 Huckel EWMO eigenvalues for symmetry : 2 -0.746906 -0.113094 Huckel EWMO eigenvalues for symmetry : 3 -0.746906 -0.113094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:43:56 2019 Host name : nazare087.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 -104.504293703 2.58D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.911220 @ MULPOP Li 0.49; F -0.49; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.821760540 6.31D-01 -3.17D-01 4 1 1 0 Virial theorem: -V/T = 1.932045 @ MULPOP Li 0.39; F -0.39; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -104.903616677 2.87D-01 -8.19D-02 4 1 1 0 Virial theorem: -V/T = 1.937763 @ MULPOP Li 0.30; F -0.30; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.965343770 3.20D-01 -6.17D-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 = 1.945589 @ MULPOP Li 0.17; F -0.17; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.010575029 2.48D-01 -4.52D-02 4 1 1 0 Virial theorem: -V/T = 1.947323 @ MULPOP Li 0.10; F -0.10; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.051774034 3.43D-01 -4.12D-02 4 1 1 0 Info: SCF gradient has been lower than now, therefore 2 old iterations are removed from DIIS. Virial theorem: -V/T = 1.957816 @ MULPOP Li -0.08; F 0.08; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.058651057 1.60D-01 -6.88D-03 4 1 1 0 Virial theorem: -V/T = 1.951565 @ MULPOP Li -0.04; F 0.04; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.066302191 1.77D-01 -7.65D-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 = 1.958037 @ MULPOP Li -0.14; F 0.14; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -105.072879613 3.26D-02 -6.58D-03 4 1 1 0 Virial theorem: -V/T = 1.959255 @ MULPOP Li -0.22; F 0.22; ----------------------------------------------------------------------------- @ 10 -105.073094549 1.84D-02 -2.15D-04 4 1 1 0 Virial theorem: -V/T = 1.959776 @ MULPOP Li -0.24; F 0.24; ----------------------------------------------------------------------------- @ 11 -105.073131817 1.00D-02 -3.73D-05 4 1 1 0 Virial theorem: -V/T = 1.959796 @ MULPOP Li -0.25; F 0.25; ----------------------------------------------------------------------------- @ 12 -105.073145187 1.53D-03 -1.34D-05 4 1 1 0 Virial theorem: -V/T = 1.959852 @ MULPOP Li -0.25; F 0.25; ----------------------------------------------------------------------------- @ 13 -105.073145510 2.21D-04 -3.24D-07 4 1 1 0 Virial theorem: -V/T = 1.959837 @ MULPOP Li -0.25; F 0.25; ----------------------------------------------------------------------------- @ 14 -105.073145519 5.26D-05 -8.96D-09 4 1 1 0 Virial theorem: -V/T = 1.959837 @ MULPOP Li -0.25; F 0.25; ----------------------------------------------------------------------------- @ 15 -105.073145520 6.46D-06 -3.53D-10 4 1 1 0 Virial theorem: -V/T = 1.959836 @ MULPOP Li -0.25; F 0.25; ----------------------------------------------------------------------------- @ 16 -105.073145520 7.66D-07 -7.30D-12 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -105.073145519571 7.66D-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 -26.67367996 -3.43343948 -1.62391077 -0.25737103 0.03709280 0.07362518 0.15135919 0.29574368 0.33548430 0.41552607 0.67237594 1.71296128 2.34044423 3.58725338 4.64053808 7.75504807 2 B1 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096 3.38808032 3 B2 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096 3.38808032 4 A2 0.33548430 3.58725338 E(LUMO) : 0.03709280 au (symmetry 1) - E(HOMO) : -0.25737103 au (symmetry 1) ------------------------------------------ gap : 0.29446383 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.050 0.012 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.073145519571 @ Nuclear repulsion: 20.769230769231 @ Electronic energy: -125.842376288802 @ Final gradient norm: 0.000000766288 Date and time (Linux) : Wed Oct 9 16:43:56 2019 Host name : nazare087.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 -0.0015 -0.8643 0.4319 -0.6156 -0.0509 -0.5037 0.1687 2 Li :s -0.0040 -0.0473 0.0146 -0.7723 -0.4351 -0.4481 -0.7697 3 Li :s 0.0003 0.0126 0.0075 -0.3312 0.4588 1.3301 1.1684 4 Li :pz -0.0003 -0.0151 -0.0353 0.4080 0.0056 0.4942 0.1642 5 Li :pz 0.0001 0.0110 0.0136 -0.2291 0.9560 -0.3693 -0.3780 6 Li :dxx 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529 7 Li :dyy 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529 8 Li :dzz 0.0009 0.0168 -0.0017 0.0427 0.0144 -0.1395 -0.0233 9 F :s -1.0012 -0.0048 -0.0243 0.0730 -0.0033 0.0519 -0.0093 10 F :s -0.0078 -0.4285 -0.9992 0.5142 -0.0696 0.2494 -0.0623 11 F :s 0.0047 0.2804 0.0346 -0.2670 -0.0412 -0.4128 -0.0882 12 F :pz 0.0034 0.2860 -0.2661 -0.7414 0.0265 -0.6071 0.5044 13 F :pz -0.0027 -0.1939 0.0350 0.2005 0.0519 0.1579 0.1277 14 F :dxx 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126 15 F :dyy 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126 16 F :dzz 0.0007 -0.0289 0.0054 0.0168 0.0039 0.0028 0.0089 Orbital 8 9 10 11 12 13 14 1 Li :s -0.6040 0.0000 -0.3764 1.2924 -0.8902 -2.6203 -0.0000 2 Li :s -0.8125 0.0000 0.0307 4.3390 -2.1504 -6.2032 -0.0000 3 Li :s 0.8186 -0.0000 -0.1090 0.2482 -0.1114 0.4750 0.0000 4 Li :pz -1.5126 -0.0000 -0.0461 0.7281 0.7388 -0.6868 -0.0000 5 Li :pz 0.7714 0.0000 0.1089 -0.2817 -0.1987 0.2687 0.0000 6 Li :dxx 0.0139 -0.4990 -0.2131 -1.2115 0.4732 1.2072 0.0503 7 Li :dyy 0.0139 0.4990 -0.2131 -1.2115 0.4732 1.2072 -0.0503 8 Li :dzz -0.3633 -0.0000 0.6692 -0.9647 0.9072 1.2498 0.0000 9 F :s 0.0310 0.0000 0.0763 -0.0394 0.2602 -0.7113 -0.0000 10 F :s 0.4331 0.0000 0.3720 -0.2903 1.1697 -2.6967 0.0000 11 F :s 0.5446 -0.0000 -0.5149 -0.5387 -1.5008 5.0399 0.0000 12 F :pz -0.1868 -0.0000 -0.5995 0.1725 1.1787 0.3425 0.0000 13 F :pz 0.3276 0.0000 -0.1133 -0.4112 -2.1607 -1.1165 -0.0000 14 F :dxx 0.0072 -0.0109 0.0220 0.0021 0.0819 -0.0403 -0.5014 15 F :dyy 0.0072 0.0109 0.0220 0.0021 0.0819 -0.0403 0.5014 16 F :dzz -0.0066 -0.0000 0.0142 -0.0213 0.0075 -0.2824 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363 2 Li :px 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750 3 Li :dxz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470 4 F :px -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056 5 F :px 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093 6 F :dxz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363 2 Li :py 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750 3 Li :dyz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470 4 F :py -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056 5 F :py 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093 6 F :dyz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9981 -0.1005 2 F :dxy -0.0218 1.0029 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:43:56 2019 Host name : nazare087.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 -26.6737 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.4334 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 : -105.3067891300313619 Iter. 1: Coupled cluster CC2 energy : -105.3059880201099645 Iter. 2: Coupled cluster CC2 energy : -105.3168430831607054 Iter. 3: Coupled cluster CC2 energy : -105.3232155593070871 Iter. 4: Coupled cluster CC2 energy : -105.3222038170025314 Iter. 5: Coupled cluster CC2 energy : -105.3221750193153810 Iter. 6: Coupled cluster CC2 energy : -105.3224195645212831 Iter. 7: Coupled cluster CC2 energy : -105.3224299701302158 Iter. 8: Coupled cluster CC2 energy : -105.3224048397260049 Iter. 9: Coupled cluster CC2 energy : -105.3224067652653844 Iter. 10: Coupled cluster CC2 energy : -105.3224080136644005 Iter. 11: Coupled cluster CC2 energy : -105.3224086291311323 Iter. 12: Coupled cluster CC2 energy : -105.3224086078801349 Iter. 13: Coupled cluster CC2 energy : -105.3224085980308899 CC2 energy converged to within 0.10D-07 is -105.322408598031 Final 2-norm of the CC vector function: 5.81852558D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0731455196 Total MP2 energy: -105.3067891300 Total CC2 energy: -105.3224085980 +--------------------------------------------+ ! 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 0.1517547578 4.1294570203 2 0.1781318071 4.8472130432 3 0.2127110051 5.7881608842 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.170653840226890 @@ 1 2 -105.144276790925275 @@ 1 3 -105.109697592978037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4143 % Double Excitation Contribution : 11.5857 % ||T1||/||T2|| : 2.7625 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 | | 0.915775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.261754 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.102646 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.132471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188058 Printed all double excitations greater than 0.068075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2465 % Double Excitation Contribution : 3.7535 % ||T1||/||T2|| : 5.0638 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 | | -0.198803 | | 1 1 | 2 2 | 14 | | 0.743723 | | 1 1 | 3 2 | 15 | | -0.552860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.071792 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.061885 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.073716 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.057306 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.056348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8931 % Double Excitation Contribution : 8.1069 % ||T1||/||T2|| : 3.3668 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 | | 0.496958 | | 1 1 | 3 2 | 15 | | 0.814755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.182917 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.066246 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.068896 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.102096 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.077160 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.067737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191722 Printed all double excitations greater than 0.056945 -------------------------- 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 0.0291434652 0.7930340288 2 0.1394507375 3.7946475953 3 0.2069342786 5.6309681607 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.293265132831408 @@ 1 2 -105.182957860574533 @@ 1 3 -105.115474319450499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6436 % Double Excitation Contribution (+/-): 0.0570 % / 0.2994 % ||T1||/||T2|| : 16.7218 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 | | -0.289615 | | 1 1 | 2 2 | 14 | | 0.687250 | | 1 1 | 3 2 | 15 | | -0.612117 | | 1 1 | 6 2 | 18 | | 0.216898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.026263 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.015506 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.013075 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.018738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199643 Printed all double excitations greater than 0.011939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.1498 % / 1.7833 % ||T1||/||T2|| : 7.1227 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 | | 0.884601 | | 1 1 | 2 2 | 14 | | 0.414437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.098014 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.044205 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.030923 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4128 % Double Excitation Contribution (+/-): 0.1506 % / 2.4365 % ||T1||/||T2|| : 6.1362 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 | | -0.214179 | | 1 1 | 2 2 | 14 | | 0.590465 | | 1 1 | 3 2 | 15 | | 0.754184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.038643 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.116497 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.044900 | | 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.036902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032169 ******************************************************************************* -------------------------- 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 0.1473112579 4.0085432362 2 0.2702308777 7.3533562385 3 0.3981375174 10.8338729554 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.175097340164982 @@ 2 2 -105.052177720331997 @@ 2 3 -104.924271080593599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6016 % Double Excitation Contribution : 11.3984 % ||T1||/||T2|| : 2.7880 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 | | 0.918672 | | 2 1 | 2 2 | 7 | | -0.203087 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.264869 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.112357 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.071451 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.098425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9664 % Double Excitation Contribution : 9.0336 % ||T1||/||T2|| : 3.1733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.929183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.180976 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.137494 | | 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.080476 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.092800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9334 % Double Excitation Contribution : 9.0666 % ||T1||/||T2|| : 3.1669 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 | | 0.946616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.068210 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.084799 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.186448 | | 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | -0.106613 | | 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.106429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.190718 Printed all double excitations greater than 0.060222 ******************************************************************************* -------------------------- 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 0.1384510218 3.7674439475 2 0.2498908232 6.7998752006 3 0.3894918718 10.5986129712 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.183957576265286 @@ 2 2 -105.072517774830999 @@ 2 3 -104.932916726194705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.1422 % / 2.0602 % ||T1||/||T2|| : 6.6638 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 | | 0.927400 | | 2 1 | 2 2 | 7 | | -0.339873 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.104944 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.049006 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.033087 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.052258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9112 % Double Excitation Contribution (+/-): 0.1271 % / 1.9618 % ||T1||/||T2|| : 6.8464 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 | | 0.311320 | | 2 1 | 2 2 | 7 | | 0.926235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.082143 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.033490 | | 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.042464 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.064577 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.032972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2981 % Double Excitation Contribution (+/-): 0.1243 % / 1.5777 % ||T1||/||T2|| : 7.5998 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 | | -0.979150 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.088122 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | -0.044730 | | 1 1 2 1 | 6 11 1 1 | 16 11 | (-) 256 | 0.042908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 ******************************************************************************* -------------------------- 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 0.1473112579 4.0085432362 2 0.2702308777 7.3533562385 3 0.3981375174 10.8338729554 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.175097340164982 @@ 3 2 -105.052177720331997 @@ 3 3 -104.924271080593599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6016 % Double Excitation Contribution : 11.3984 % ||T1||/||T2|| : 2.7880 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 | | 0.918672 | | 3 1 | 2 2 | 7 | | -0.203087 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.264869 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.112357 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.071451 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.098425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9664 % Double Excitation Contribution : 9.0336 % ||T1||/||T2|| : 3.1733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.929183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.180976 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.137494 | | 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.080476 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.092800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9334 % Double Excitation Contribution : 9.0666 % ||T1||/||T2|| : 3.1669 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 | | 0.946616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.068210 | | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.186448 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.084799 | | 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | -0.106613 | | 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.106429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.190718 Printed all double excitations greater than 0.060222 ******************************************************************************* -------------------------- 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 0.1384510218 3.7674439475 2 0.2498908232 6.7998752006 3 0.3894918718 10.5986129712 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.183957576265286 @@ 3 2 -105.072517774830985 @@ 3 3 -104.932916726194705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.1422 % / 2.0602 % ||T1||/||T2|| : 6.6638 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 | | 0.927400 | | 3 1 | 2 2 | 7 | | -0.339873 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.104944 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.049006 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.033087 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.052258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9112 % Double Excitation Contribution (+/-): 0.1271 % / 1.9618 % ||T1||/||T2|| : 6.8464 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 | | 0.311320 | | 3 1 | 2 2 | 7 | | 0.926235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.082143 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.033490 | | 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.042464 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.064577 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.032972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2981 % Double Excitation Contribution (+/-): 0.1243 % / 1.5777 % ||T1||/||T2|| : 7.5998 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 | | -0.979150 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.088122 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | -0.044730 | | 1 1 3 1 | 4 11 1 1 | 16 11 | (-) 256 | 0.042908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026092 ******************************************************************************* -------------------------- 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 0.3656588850 9.9500844104 2 0.6001129948 16.3299052697 3 0.6748251050 18.3629252080 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.956749712996952 @@ 4 2 -104.722295603275541 @@ 4 3 -104.647583492981227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3407 % Double Excitation Contribution : 8.6593 % ||T1||/||T2|| : 3.2478 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 | | 0.955528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.060532 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.063811 | | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.076688 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.196348 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.125584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.191145 Printed all double excitations greater than 0.058854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4470 % Double Excitation Contribution : 99.5530 % ||T1||/||T2|| : 0.0670 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 | | 0.066482 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.997207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.013372 Printed all double excitations greater than 0.199553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1486 % Double Excitation Contribution : 13.8514 % ||T1||/||T2|| : 2.4939 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 | | -0.633638 | | 3 2 | 1 1 | 5 | | -0.632924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 12 1 2 | 2 24 | 900 | -0.106245 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.154470 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.097294 | | 2 1 3 1 | 5 11 1 1 | 14 11 | 730 | -0.106122 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.154647 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.097406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.185633 Printed all double excitations greater than 0.074435 ******************************************************************************* -------------------------- 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 0.3649092598 9.9296860694 2 0.5991277332 16.3030949376 3 0.6734092178 18.3243969555 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.957499338260945 @@ 4 2 -104.723280864878717 @@ 4 3 -104.648999380252917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3223 % Double Excitation Contribution (+/-): 0.1221 % / 1.5556 % ||T1||/||T2|| : 7.6554 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 | | 0.991390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.044918 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.088756 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.047695 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.027807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0160 % Double Excitation Contribution (+/-): 0.0004 % / 99.9837 % ||T1||/||T2|| : 0.0126 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 | | 0.008814 | | 3 2 | 1 1 | 5 | | -0.008813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999916 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002526 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0257 % Double Excitation Contribution (+/-): 2.3981 % / 3.5762 % ||T1||/||T2|| : 3.9672 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 | | -0.656195 | | 2 3 | 2 1 | 11 | | 0.197528 | | 3 2 | 1 1 | 5 | | -0.655934 | | 3 2 | 2 1 | 6 | | 0.197443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | -0.051115 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | 0.054786 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.068059 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.079680 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.050262 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | -0.051096 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | 0.054766 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.068086 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.079711 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.050284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.193934 Printed all double excitations greater than 0.048885 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 : -105.3224085980308899 Iter. 1: Coupled cluster CCSD energy : -105.3115782311229509 Iter. 2: Coupled cluster CCSD energy : -105.3182234969920614 Iter. 3: Coupled cluster CCSD energy : -105.3249607652126656 Iter. 4: Coupled cluster CCSD energy : -105.3254983999118224 Iter. 5: Coupled cluster CCSD energy : -105.3259602332361595 Iter. 6: Coupled cluster CCSD energy : -105.3260038037197148 Iter. 7: Coupled cluster CCSD energy : -105.3259941263900146 Iter. 8: Coupled cluster CCSD energy : -105.3260012627157636 Iter. 9: Coupled cluster CCSD energy : -105.3260018104842999 Iter. 10: Coupled cluster CCSD energy : -105.3260048198844743 Iter. 11: Coupled cluster CCSD energy : -105.3260054877123082 Iter. 12: Coupled cluster CCSD energy : -105.3260058071655862 Iter. 13: Coupled cluster CCSD energy : -105.3260059271213862 Iter. 14: Coupled cluster CCSD energy : -105.3260059608940935 Iter. 15: Coupled cluster CCSD energy : -105.3260059945106377 Iter. 16: Coupled cluster CCSD energy : -105.3260060192728673 Iter. 17: Coupled cluster CCSD energy : -105.3260060151105790 CCSD energy converged to within 0.10D-07 is -105.326006015111 Final 2-norm of the CC vector function: 2.02968740D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3224085980 Total CCSD energy: -105.3260060151 +--------------------------------------------+ ! 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 0.1506284982 4.0988099388 2 0.1841765715 5.0116994486 3 0.2072516511 5.6396043055 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.175377516864245 @@ 1 2 -105.141829443646841 @@ 1 3 -105.118754364038011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6709 % Double Excitation Contribution : 22.3291 % ||T1||/||T2|| : 1.8651 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 | | 0.840186 | | 1 1 | 2 2 | 14 | | 0.214731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.329749 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.243183 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.176262 Printed all double excitations greater than 0.094507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1339 % Double Excitation Contribution : 10.8661 % ||T1||/||T2|| : 2.8641 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 | | -0.307364 | | 1 1 | 2 2 | 14 | | 0.812846 | | 1 1 | 3 2 | 15 | | -0.298312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.092510 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.129812 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.070432 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.108700 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.083149 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.178569 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.069945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.188822 Printed all double excitations greater than 0.065927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7348 % Double Excitation Contribution : 15.2652 % ||T1||/||T2|| : 2.3560 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 | | 0.890002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.087497 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.254133 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.106791 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.097422 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.187715 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.084639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.184103 Printed all double excitations greater than 0.078141 -------------------------- 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 0.0298490623 0.8122343017 2 0.1415005870 3.8504268378 3 0.1985854090 5.4037838641 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.296156952842082 @@ 1 2 -105.184505428145314 @@ 1 3 -105.127420606062515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7009 % Double Excitation Contribution (+/-): 0.0459 % / 0.2532 % ||T1||/||T2|| : 18.2560 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 | | -0.291438 | | 1 1 | 2 2 | 14 | | 0.681563 | | 1 1 | 3 2 | 15 | | -0.612534 | | 1 1 | 6 2 | 18 | | 0.227543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.021844 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.016486 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199701 Printed all double excitations greater than 0.010939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1057 % Double Excitation Contribution (+/-): 0.0433 % / 3.8510 % ||T1||/||T2|| : 4.9678 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 | | 0.874374 | | 1 1 | 2 2 | 14 | | 0.410964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.143141 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.098467 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.053929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4997 % Double Excitation Contribution (+/-): 0.0187 % / 6.4815 % ||T1||/||T2|| : 3.7926 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 | | 0.581367 | | 1 1 | 3 2 | 15 | | 0.745201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.078866 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.211444 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.070531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050991 ******************************************************************************* -------------------------- 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 0.1425316932 3.8784846646 2 0.2583527845 7.0301368799 3 0.3737185480 10.1693989948 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.183474321951778 @@ 2 2 -105.067653230640644 @@ 2 3 -104.952287467156097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8333 % Double Excitation Contribution : 22.1667 % ||T1||/||T2|| : 1.8738 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 | | 0.849513 | | 2 1 | 2 2 | 7 | | -0.234185 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.320936 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.243587 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.176446 Printed all double excitations greater than 0.094163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3708 % Double Excitation Contribution : 22.6292 % ||T1||/||T2|| : 1.8491 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 | | 0.247240 | | 2 1 | 2 2 | 7 | | 0.829505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.096971 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.290037 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.262400 | | 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.175921 Printed all double excitations greater than 0.095140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9792 % Double Excitation Contribution : 46.0208 % ||T1||/||T2|| : 1.0830 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 | | -0.323522 | | 2 1 | 2 2 | 7 | | 0.259951 | | 2 1 | 3 2 | 8 | | 0.605102 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.185071 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.291981 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.433630 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.172990 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.169408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.146941 Printed all double excitations greater than 0.135677 ******************************************************************************* -------------------------- 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 0.1363048425 3.7090434397 2 0.2472149233 6.7270602598 3 0.3368661665 9.1665946841 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.189701172582957 @@ 2 2 -105.078791091831519 @@ 2 3 -104.989139848606996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0623 % Double Excitation Contribution (+/-): 0.0285 % / 4.9092 % ||T1||/||T2|| : 4.3877 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 | | 0.912256 | | 2 1 | 2 2 | 7 | | -0.338416 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.150070 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.113458 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.073938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3000 % Double Excitation Contribution (+/-): 0.0256 % / 4.6744 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.270090 | | 2 1 | 2 2 | 7 | | 0.921598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.122631 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.084479 | | 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.058747 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.083063 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.073088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.8017 % Double Excitation Contribution (+/-): 0.5051 % / 42.6932 % ||T1||/||T2|| : 1.1467 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 | | 0.550252 | | 2 1 | 2 2 | 7 | | -0.328988 | | 2 1 | 3 2 | 8 | | -0.391599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.252162 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.267618 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.295638 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.367881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.150734 Printed all double excitations greater than 0.131451 ******************************************************************************* -------------------------- 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 0.1425316932 3.8784846646 2 0.2583527845 7.0301368799 3 0.3737185480 10.1693989948 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.183474321951778 @@ 3 2 -105.067653230640644 @@ 3 3 -104.952287467156097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8333 % Double Excitation Contribution : 22.1667 % ||T1||/||T2|| : 1.8738 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 | | 0.849513 | | 3 1 | 2 2 | 7 | | -0.234185 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.320936 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.243587 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.176446 Printed all double excitations greater than 0.094163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3708 % Double Excitation Contribution : 22.6292 % ||T1||/||T2|| : 1.8491 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 | | 0.247240 | | 3 1 | 2 2 | 7 | | 0.829505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.096971 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.290037 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.262400 | | 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.175921 Printed all double excitations greater than 0.095140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9792 % Double Excitation Contribution : 46.0208 % ||T1||/||T2|| : 1.0830 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 | | -0.323522 | | 3 1 | 2 2 | 7 | | 0.259951 | | 3 1 | 3 2 | 8 | | 0.605102 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.169408 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.185071 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.291981 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.433630 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.172990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.146941 Printed all double excitations greater than 0.135677 ******************************************************************************* -------------------------- 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 0.1363048425 3.7090434397 2 0.2472149233 6.7270602598 3 0.3368661665 9.1665946841 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.189701172582957 @@ 3 2 -105.078791091831533 @@ 3 3 -104.989139848606996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0623 % Double Excitation Contribution (+/-): 0.0285 % / 4.9092 % ||T1||/||T2|| : 4.3877 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 | | 0.912256 | | 3 1 | 2 2 | 7 | | -0.338416 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.150070 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.113458 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.073938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3000 % Double Excitation Contribution (+/-): 0.0256 % / 4.6744 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.270090 | | 3 1 | 2 2 | 7 | | 0.921598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.122631 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.084479 | | 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.058747 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.083063 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.073088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.8017 % Double Excitation Contribution (+/-): 0.5051 % / 42.6932 % ||T1||/||T2|| : 1.1467 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 | | 0.550252 | | 3 1 | 2 2 | 7 | | -0.328988 | | 3 1 | 3 2 | 8 | | -0.391599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.252162 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.267618 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.295638 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.367881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.150734 Printed all double excitations greater than 0.131451 ******************************************************************************* -------------------------- 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 0.3575532004 9.7295175125 2 0.5119110391 13.9298079656 3 0.6254074452 17.0182022793 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.968452814676269 @@ 4 2 -104.814094976034752 @@ 4 3 -104.700598569904301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2189 % Double Excitation Contribution : 18.7811 % ||T1||/||T2|| : 2.0795 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 | | 0.900951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131490 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.295184 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.233899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.180243 Printed all double excitations greater than 0.086674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1313 % Double Excitation Contribution : 95.8687 % ||T1||/||T2|| : 0.2076 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 | | 0.202243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.415348 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.421902 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.421908 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.365686 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.347703 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.370308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.040651 Printed all double excitations greater than 0.195825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8103 % Double Excitation Contribution : 90.1897 % ||T1||/||T2|| : 0.3298 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 | | 0.310979 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.559794 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.230479 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.230420 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.317529 | | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | -0.193044 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.224061 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.247675 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.434990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.062643 Printed all double excitations greater than 0.189936 ******************************************************************************* -------------------------- 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 0.3581665100 9.7462065134 2 0.5278079844 14.3623858522 3 0.5735390994 15.6067927944 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.967839505159390 @@ 4 2 -104.798198030724862 @@ 4 3 -104.752466915666560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1364 % Double Excitation Contribution (+/-): 0.0247 % / 4.8389 % ||T1||/||T2|| : 4.4228 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 | | 0.975094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.069761 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.154825 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.120091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3661 % Double Excitation Contribution (+/-): 0.1651 % / 99.4688 % ||T1||/||T2|| : 0.0606 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 | | 0.037316 | | 2 3 | 2 1 | 11 | | -0.020781 | | 3 2 | 1 1 | 5 | | -0.037316 | | 3 2 | 2 1 | 6 | | 0.020781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.555257 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.513063 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.513063 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.371997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.012101 Printed all double excitations greater than 0.199634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4703 % Double Excitation Contribution (+/-): 0.7358 % / 48.7939 % ||T1||/||T2|| : 1.0095 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 | | 0.710259 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | 0.158433 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.165768 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.414935 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.490642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.142085 Printed all double excitations greater than 0.140755 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 : -105.3260060151105790 Iter. 1: Coupled cluster CC3 energy : -105.3327079481940132 Iter. 2: Coupled cluster CC3 energy : -105.3317213410177260 Iter. 3: Coupled cluster CC3 energy : -105.3328212875692032 Iter. 4: Coupled cluster CC3 energy : -105.3332337299976018 Iter. 5: Coupled cluster CC3 energy : -105.3331106266041957 Iter. 6: Coupled cluster CC3 energy : -105.3331025643073815 Iter. 7: Coupled cluster CC3 energy : -105.3331036301171224 Iter. 8: Coupled cluster CC3 energy : -105.3331025980938307 Iter. 9: Coupled cluster CC3 energy : -105.3331033803740269 Iter. 10: Coupled cluster CC3 energy : -105.3331034094336616 Iter. 11: Coupled cluster CC3 energy : -105.3331037044802230 Iter. 12: Coupled cluster CC3 energy : -105.3331037315161751 Iter. 13: Coupled cluster CC3 energy : -105.3331037124342515 Iter. 14: Coupled cluster CC3 energy : -105.3331037095674247 CC3 energy converged to within 0.10D-07 is -105.333103709567 Final 2-norm of the CC vector function: 7.88905438D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3260060151 Total CC3 energy: -105.3331037096 +--------------------------------------------+ ! 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= 0.207252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1448919285 3.9427099366 2 0.1713352540 4.6622694265 3 0.2001878359 5.4473881173 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.188211781022375 @@ 1 2 -105.161768455524268 @@ 1 3 -105.132915873650674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3410 % Double Excitation Contribution : 27.6590 % ||T1||/||T2|| : 1.6172 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 | | 0.794949 | | 1 1 | 2 2 | 14 | | 0.247201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.375264 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279680 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.170107 Printed all double excitations greater than 0.105184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4878 % Double Excitation Contribution : 10.5122 % ||T1||/||T2|| : 2.9177 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 | | -0.311320 | | 1 1 | 2 2 | 14 | | 0.786802 | | 1 1 | 3 2 | 15 | | -0.371944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.099773 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.144911 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072830 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.091967 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.077045 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.164151 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.067247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.189196 Printed all double excitations greater than 0.064845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1778 % Double Excitation Contribution : 19.8222 % ||T1||/||T2|| : 2.0112 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 | | 0.863992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.115432 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.305681 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.143537 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.090211 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.183585 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.179084 Printed all double excitations greater than 0.089044 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= 0.200188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144907 3.943112 2 0.171375 4.663353 3 0.200204 5.447821 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.132899980615022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3411 % Double Excitation Contribution : 27.6589 % ||T1||/||T2|| : 1.6172 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 | | 0.794987 | | 1 1 | 2 2 | 14 | | 0.247139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.375267 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279683 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.170107 Printed all double excitations greater than 0.105183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4827 % Double Excitation Contribution : 10.5173 % ||T1||/||T2|| : 2.9169 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 | | -0.311376 | | 1 1 | 2 2 | 14 | | 0.786901 | | 1 1 | 3 2 | 15 | | -0.371625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.099860 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.145036 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072761 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092007 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.077059 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.164169 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.067244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.189191 Printed all double excitations greater than 0.064861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1866 % Double Excitation Contribution : 19.8134 % ||T1||/||T2|| : 2.0117 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 | | 0.864109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.115357 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.305571 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.143523 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.090222 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.183606 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.179094 Printed all double excitations greater than 0.089024 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= 0.171375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144979 3.945075 2 0.171594 4.669302 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= 0.171594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144978 3.945063 2 0.171592 4.669268 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 -105.161511263715539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3734 % Double Excitation Contribution : 27.6266 % ||T1||/||T2|| : 1.6185 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 | | 0.795497 | | 1 1 | 2 2 | 14 | | 0.246394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.374921 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279523 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.170145 Printed all double excitations greater than 0.105122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4620 % Double Excitation Contribution : 10.5380 % ||T1||/||T2|| : 2.9137 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 | | -0.310945 | | 1 1 | 2 2 | 14 | | 0.787394 | | 1 1 | 3 2 | 15 | | -0.370542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.099758 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.145010 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072861 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092351 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.077252 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.164563 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.067319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.189169 Printed all double excitations greater than 0.064925 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145043 3.946828 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.188060458625145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4062 % Double Excitation Contribution : 27.5938 % ||T1||/||T2|| : 1.6199 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 | | 0.795750 | | 1 1 | 2 2 | 14 | | 0.246294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.374571 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279332 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.170184 Printed all double excitations greater than 0.105060 -------------------------- 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= 0.198585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0316251836 0.8605650229 2 0.1380738122 3.7571795518 3 0.1935416036 5.2665349361 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.301478525920032 @@ 1 2 -105.195029897415353 @@ 1 3 -105.139562105970043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6621 % Double Excitation Contribution (+/-): 0.0520 % / 0.2859 % ||T1||/||T2|| : 17.1732 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 | | -0.287310 | | 1 1 | 2 2 | 14 | | 0.680279 | | 1 1 | 3 2 | 15 | | -0.615589 | | 1 1 | 6 2 | 18 | | 0.228605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025705 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019108 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7060 % Double Excitation Contribution (+/-): 0.0445 % / 5.2494 % ||T1||/||T2|| : 4.2296 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 | | 0.862919 | | 1 1 | 2 2 | 14 | | 0.414972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.171217 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.119356 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.056092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046017 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 : 91.5116 % Double Excitation Contribution (+/-): 0.0188 % / 8.4696 % ||T1||/||T2|| : 3.2834 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 | | 0.584407 | | 1 1 | 3 2 | 15 | | 0.734350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.089505 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.249220 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.074355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 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= 0.193542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031629 0.860663 2 0.138079 3.757327 3 0.193545 5.266628 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.139558685684307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6620 % Double Excitation Contribution (+/-): 0.0520 % / 0.2859 % ||T1||/||T2|| : 17.1722 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 | | -0.287334 | | 1 1 | 2 2 | 14 | | 0.680275 | | 1 1 | 3 2 | 15 | | -0.615580 | | 1 1 | 6 2 | 18 | | 0.228606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025710 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019112 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7060 % Double Excitation Contribution (+/-): 0.0445 % / 5.2494 % ||T1||/||T2|| : 4.2296 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 | | 0.862919 | | 1 1 | 2 2 | 14 | | 0.414969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.171217 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.119357 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.056092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5116 % Double Excitation Contribution (+/-): 0.0188 % / 8.4695 % ||T1||/||T2|| : 3.2834 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 | | 0.584401 | | 1 1 | 3 2 | 15 | | 0.734358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.089503 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.249220 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.074355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 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= 0.138079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031680 0.862049 2 0.138176 3.759969 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 -105.194927370882155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6625 % Double Excitation Contribution (+/-): 0.0519 % / 0.2856 % ||T1||/||T2|| : 17.1834 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 | | -0.287511 | | 1 1 | 2 2 | 14 | | 0.680248 | | 1 1 | 3 2 | 15 | | -0.615521 | | 1 1 | 6 2 | 18 | | 0.228600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025665 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019105 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7158 % Double Excitation Contribution (+/-): 0.0443 % / 5.2398 % ||T1||/||T2|| : 4.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.863049 | | 1 1 | 2 2 | 14 | | 0.414870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.170961 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.119294 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.056159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045975 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.031680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031773 0.864599 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.301330281634009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6635 % Double Excitation Contribution (+/-): 0.0518 % / 0.2847 % ||T1||/||T2|| : 17.2099 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 | | -0.287792 | | 1 1 | 2 2 | 14 | | 0.680222 | | 1 1 | 3 2 | 15 | | -0.615424 | | 1 1 | 6 2 | 18 | | 0.228574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025560 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019056 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011602 ******************************************************************************* -------------------------- 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= 0.373719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1362172729 3.7066605503 2 0.2514874280 6.8433210273 3 0.3460970317 9.4177793024 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.196886436617675 @@ 2 2 -105.081616281568586 @@ 2 3 -104.987006677908354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5155 % Double Excitation Contribution : 27.4845 % ||T1||/||T2|| : 1.6243 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 | | 0.817508 | | 2 1 | 2 2 | 7 | | -0.234682 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.365220 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.278536 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.144954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.170312 Printed all double excitations greater than 0.104851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2150 % Double Excitation Contribution : 27.7850 % ||T1||/||T2|| : 1.6122 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 | | 0.250446 | | 2 1 | 2 2 | 7 | | 0.797731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108682 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328288 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295806 | | 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130267 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.112827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.169959 Printed all double excitations greater than 0.105423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9117 % Double Excitation Contribution : 65.0883 % ||T1||/||T2|| : 0.7324 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 | | -0.467817 | | 2 1 | 2 2 | 7 | | 0.190566 | | 2 1 | 3 2 | 8 | | 0.305033 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.266665 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.333011 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.589967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.118172 Printed all double excitations greater than 0.161355 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= 0.346097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136286 3.708518 2 0.251559 6.845264 3 0.346462 9.427698 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= 0.346462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136285 3.708493 2 0.251558 6.845239 3 0.346457 9.427571 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.986646844820569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5465 % Double Excitation Contribution : 27.4535 % ||T1||/||T2|| : 1.6256 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 | | 0.817711 | | 2 1 | 2 2 | 7 | | -0.234635 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.364910 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.278391 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.170349 Printed all double excitations greater than 0.104792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2347 % Double Excitation Contribution : 27.7653 % ||T1||/||T2|| : 1.6130 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 | | 0.250362 | | 2 1 | 2 2 | 7 | | 0.797875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108620 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328156 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295708 | | 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130342 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.112616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.169982 Printed all double excitations greater than 0.105386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0109 % Double Excitation Contribution : 64.9891 % ||T1||/||T2|| : 0.7340 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 | | -0.467280 | | 2 1 | 2 2 | 7 | | 0.191428 | | 2 1 | 3 2 | 8 | | 0.306926 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.265647 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.333350 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.589109 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.161819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.118340 Printed all double excitations greater than 0.161232 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= 0.251558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136517 3.714807 2 0.251806 6.852000 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= 0.251806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136516 3.714792 2 0.251806 6.851984 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.081297941027358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6394 % Double Excitation Contribution : 27.3606 % ||T1||/||T2|| : 1.6294 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 | | 0.818319 | | 2 1 | 2 2 | 7 | | -0.234479 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.363911 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.277928 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.170458 Printed all double excitations greater than 0.104615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3164 % Double Excitation Contribution : 27.6836 % ||T1||/||T2|| : 1.6162 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 | | 0.250148 | | 2 1 | 2 2 | 7 | | 0.798404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108391 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.327557 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295218 | | 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130620 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.111934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.170078 Printed all double excitations greater than 0.105230 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136786 3.722140 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136786 3.722125 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 -105.196318132812692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7658 % Double Excitation Contribution : 27.2342 % ||T1||/||T2|| : 1.6346 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 | | 0.819120 | | 2 1 | 2 2 | 7 | | -0.234356 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.362726 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.277166 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.170606 Printed all double excitations greater than 0.104373 ******************************************************************************* -------------------------- 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= 0.336866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1317415363 3.5848695617 2 0.2423709521 6.5952490983 3 0.3015952967 8.2068254939 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.201362173231232 @@ 2 2 -105.090732757490088 @@ 2 3 -105.031508412886339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2732 % Double Excitation Contribution (+/-): 0.0279 % / 6.6989 % ||T1||/||T2|| : 3.7237 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 | | 0.903741 | | 2 1 | 2 2 | 7 | | -0.334929 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.179886 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.136509 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8075 % Double Excitation Contribution (+/-): 0.0259 % / 6.1666 % ||T1||/||T2|| : 3.8921 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 | | 0.236565 | | 2 1 | 2 2 | 7 | | 0.923908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142424 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098280 | | 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061076 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099841 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.090967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0571 % Double Excitation Contribution (+/-): 0.5335 % / 41.4094 % ||T1||/||T2|| : 1.1765 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 | | 0.652568 | | 2 1 | 2 2 | 7 | | -0.332956 | | 2 1 | 3 2 | 8 | | -0.202633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254483 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270694 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.129606 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.278773 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.376153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.152390 Printed all double excitations greater than 0.129527 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= 0.301595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131817 3.586919 2 0.242439 6.597092 3 0.302044 8.219034 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= 0.302044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131816 3.586899 2 0.242438 6.597078 3 0.302039 8.218897 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.031064804142162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2869 % Double Excitation Contribution (+/-): 0.0278 % / 6.6853 % ||T1||/||T2|| : 3.7278 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 | | 0.903831 | | 2 1 | 2 2 | 7 | | -0.334888 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.179643 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.136368 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193170 Printed all double excitations greater than 0.051819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8131 % Double Excitation Contribution (+/-): 0.0258 % / 6.1611 % ||T1||/||T2|| : 3.8940 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 | | 0.236994 | | 2 1 | 2 2 | 7 | | 0.923805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142449 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098427 | | 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061110 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099587 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.090705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193714 Printed all double excitations greater than 0.049747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0442 % Double Excitation Contribution (+/-): 0.5339 % / 41.4219 % ||T1||/||T2|| : 1.1762 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 | | 0.651807 | | 2 1 | 2 2 | 7 | | -0.333613 | | 2 1 | 3 2 | 8 | | -0.203651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254487 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270724 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.279024 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.376025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.152373 Printed all double excitations greater than 0.129547 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= 0.242438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131927 3.589905 2 0.242587 6.601115 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= 0.242587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131926 3.589901 2 0.242586 6.601110 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.090517357571997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3034 % Double Excitation Contribution (+/-): 0.0277 % / 6.6690 % ||T1||/||T2|| : 3.7327 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 | | 0.903936 | | 2 1 | 2 2 | 7 | | -0.334845 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.179272 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.136211 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193187 Printed all double excitations greater than 0.051756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8362 % Double Excitation Contribution (+/-): 0.0257 % / 6.1381 % ||T1||/||T2|| : 3.9018 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 | | 0.237348 | | 2 1 | 2 2 | 7 | | 0.923807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142196 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098336 | | 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061117 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099195 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.090324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049654 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132161 3.596296 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132161 3.596290 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.200942462769930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3476 % Double Excitation Contribution (+/-): 0.0276 % / 6.6249 % ||T1||/||T2|| : 3.7459 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 | | 0.904238 | | 2 1 | 2 2 | 7 | | -0.334661 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.178504 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.135710 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051585 ******************************************************************************* -------------------------- 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= 0.373719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1362172729 3.7066605503 2 0.2514874280 6.8433210273 3 0.3460970317 9.4177793024 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.196886436617675 @@ 3 2 -105.081616281568586 @@ 3 3 -104.987006677908354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5155 % Double Excitation Contribution : 27.4845 % ||T1||/||T2|| : 1.6243 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 | | 0.817508 | | 3 1 | 2 2 | 7 | | -0.234682 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.365220 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.278536 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.144954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.170312 Printed all double excitations greater than 0.104851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2150 % Double Excitation Contribution : 27.7850 % ||T1||/||T2|| : 1.6122 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 | | 0.250446 | | 3 1 | 2 2 | 7 | | 0.797731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108682 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328288 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295806 | | 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130267 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.112827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.169959 Printed all double excitations greater than 0.105423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9117 % Double Excitation Contribution : 65.0883 % ||T1||/||T2|| : 0.7324 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 | | -0.467817 | | 3 1 | 2 2 | 7 | | 0.190566 | | 3 1 | 3 2 | 8 | | 0.305033 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.266665 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.333011 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.589967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.118172 Printed all double excitations greater than 0.161355 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= 0.346097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136286 3.708518 2 0.251559 6.845264 3 0.346462 9.427698 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= 0.346462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136285 3.708493 2 0.251558 6.845239 3 0.346457 9.427571 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.986646844820569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5465 % Double Excitation Contribution : 27.4535 % ||T1||/||T2|| : 1.6256 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 | | 0.817711 | | 3 1 | 2 2 | 7 | | -0.234635 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.364910 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.278391 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.170349 Printed all double excitations greater than 0.104792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2347 % Double Excitation Contribution : 27.7653 % ||T1||/||T2|| : 1.6130 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 | | 0.250362 | | 3 1 | 2 2 | 7 | | 0.797875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108620 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328156 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295708 | | 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130342 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.112616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.169982 Printed all double excitations greater than 0.105386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0109 % Double Excitation Contribution : 64.9891 % ||T1||/||T2|| : 0.7340 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 | | -0.467280 | | 3 1 | 2 2 | 7 | | 0.191428 | | 3 1 | 3 2 | 8 | | 0.306926 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.265647 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.333350 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.589109 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.161819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.118340 Printed all double excitations greater than 0.161232 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= 0.251558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136517 3.714807 2 0.251806 6.852000 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= 0.251806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136516 3.714792 2 0.251806 6.851984 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.081297941027358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6394 % Double Excitation Contribution : 27.3606 % ||T1||/||T2|| : 1.6294 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 | | 0.818319 | | 3 1 | 2 2 | 7 | | -0.234479 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.363911 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.277928 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.170458 Printed all double excitations greater than 0.104615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3164 % Double Excitation Contribution : 27.6836 % ||T1||/||T2|| : 1.6162 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 | | 0.250148 | | 3 1 | 2 2 | 7 | | 0.798404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108391 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.327557 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295218 | | 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130620 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.111934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.170078 Printed all double excitations greater than 0.105230 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136786 3.722140 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136786 3.722125 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 -105.196318132812692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7658 % Double Excitation Contribution : 27.2342 % ||T1||/||T2|| : 1.6346 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 | | 0.819120 | | 3 1 | 2 2 | 7 | | -0.234356 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.362726 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.277166 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.170606 Printed all double excitations greater than 0.104373 ******************************************************************************* -------------------------- 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= 0.336866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1317415363 3.5848695617 2 0.2423709521 6.5952490983 3 0.3015952967 8.2068254939 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.201362173231232 @@ 3 2 -105.090732757490088 @@ 3 3 -105.031508412886339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2732 % Double Excitation Contribution (+/-): 0.0279 % / 6.6989 % ||T1||/||T2|| : 3.7237 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 | | 0.903741 | | 3 1 | 2 2 | 7 | | -0.334929 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.179886 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.136509 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8075 % Double Excitation Contribution (+/-): 0.0259 % / 6.1666 % ||T1||/||T2|| : 3.8921 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 | | 0.236565 | | 3 1 | 2 2 | 7 | | 0.923908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142424 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098280 | | 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061076 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099841 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.090967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0571 % Double Excitation Contribution (+/-): 0.5335 % / 41.4094 % ||T1||/||T2|| : 1.1765 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 | | 0.652568 | | 3 1 | 2 2 | 7 | | -0.332956 | | 3 1 | 3 2 | 8 | | -0.202633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254483 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270694 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.129606 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.278773 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.376153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.152390 Printed all double excitations greater than 0.129527 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= 0.301595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131817 3.586919 2 0.242439 6.597092 3 0.302044 8.219034 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= 0.302044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131816 3.586899 2 0.242438 6.597078 3 0.302039 8.218897 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.031064804142162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2869 % Double Excitation Contribution (+/-): 0.0278 % / 6.6853 % ||T1||/||T2|| : 3.7278 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 | | 0.903831 | | 3 1 | 2 2 | 7 | | -0.334888 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.179643 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.136368 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193170 Printed all double excitations greater than 0.051819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8131 % Double Excitation Contribution (+/-): 0.0258 % / 6.1611 % ||T1||/||T2|| : 3.8940 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 | | 0.236994 | | 3 1 | 2 2 | 7 | | 0.923805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142449 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098427 | | 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061110 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099587 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.090705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193714 Printed all double excitations greater than 0.049747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0442 % Double Excitation Contribution (+/-): 0.5339 % / 41.4219 % ||T1||/||T2|| : 1.1762 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 | | 0.651807 | | 3 1 | 2 2 | 7 | | -0.333613 | | 3 1 | 3 2 | 8 | | -0.203651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254487 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270724 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.279024 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.376025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.152373 Printed all double excitations greater than 0.129547 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= 0.242438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131927 3.589905 2 0.242587 6.601115 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= 0.242587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131926 3.589901 2 0.242586 6.601110 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.090517357571997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3034 % Double Excitation Contribution (+/-): 0.0277 % / 6.6690 % ||T1||/||T2|| : 3.7327 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 | | 0.903936 | | 3 1 | 2 2 | 7 | | -0.334845 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.179272 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.136211 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193187 Printed all double excitations greater than 0.051756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8362 % Double Excitation Contribution (+/-): 0.0257 % / 6.1381 % ||T1||/||T2|| : 3.9018 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 | | 0.237348 | | 3 1 | 2 2 | 7 | | 0.923807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142196 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098336 | | 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061117 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099195 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.090324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049654 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132161 3.596296 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132161 3.596290 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.200942462769930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3476 % Double Excitation Contribution (+/-): 0.0276 % / 6.6249 % ||T1||/||T2|| : 3.7459 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 | | 0.904238 | | 3 1 | 2 2 | 7 | | -0.334661 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.178504 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.135710 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051585 ******************************************************************************* -------------------------- 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= 0.625407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3508097160 9.5460179670 2 0.4337650357 11.8033470433 3 0.5493182283 14.9477093638 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.982293993556610 @@ 4 2 -104.899338673867220 @@ 4 3 -104.783785481267827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0429 % Double Excitation Contribution : 22.9571 % ||T1||/||T2|| : 1.8319 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 | | 0.877467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.130861 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327794 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.254171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.175548 Printed all double excitations greater than 0.095827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9872 % Double Excitation Contribution : 98.0128 % ||T1||/||T2|| : 0.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.140164 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.536232 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.457843 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.457842 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.312726 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.279679 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.279201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.028194 Printed all double excitations greater than 0.198003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6843 % Double Excitation Contribution : 92.3157 % ||T1||/||T2|| : 0.2885 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 | | 0.276899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.591914 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.524766 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.228298 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.406831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.055441 Printed all double excitations greater than 0.192162 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= 0.549318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351062 9.552891 2 0.436423 11.875674 3 0.551926 15.018666 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= 0.551926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351055 9.552680 2 0.436336 11.873297 3 0.551841 15.016358 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.781262673762370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0942 % Double Excitation Contribution : 22.9058 % ||T1||/||T2|| : 1.8346 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 | | 0.877760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131126 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327858 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.254653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.175607 Printed all double excitations greater than 0.095720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0980 % Double Excitation Contribution : 97.9020 % ||T1||/||T2|| : 0.1464 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 | | 0.144060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.531305 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.457514 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.457513 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.315959 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.281202 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.281877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.028969 Printed all double excitations greater than 0.197891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7934 % Double Excitation Contribution : 92.2066 % ||T1||/||T2|| : 0.2907 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 | | 0.278846 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.591461 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.519925 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.228450 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.408080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.055833 Printed all double excitations greater than 0.192049 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= 0.436336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351408 9.562307 2 0.440020 11.973564 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= 0.440020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351399 9.562041 2 0.439910 11.970569 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= 0.439910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351399 9.562049 2 0.439914 11.970659 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.893190079851422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1634 % Double Excitation Contribution : 22.8366 % ||T1||/||T2|| : 1.8382 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 | | 0.878155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131488 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327890 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.255225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.175685 Printed all double excitations greater than 0.095575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2526 % Double Excitation Contribution : 97.7474 % ||T1||/||T2|| : 0.1518 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 | | 0.149309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.524405 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.456886 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.456886 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.320458 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.283411 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.285817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.030017 Printed all double excitations greater than 0.197735 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351653 9.568964 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351652 9.568946 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.981451406924108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2163 % Double Excitation Contribution : 22.7837 % ||T1||/||T2|| : 1.8410 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 | | 0.878457 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131662 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327875 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.255496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.175746 Printed all double excitations greater than 0.095465 ******************************************************************************* -------------------------- 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= 0.573539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3531058896 9.6085000294 2 0.4395377504 11.9604306013 3 0.5359244762 14.5832468289 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.979997819943222 @@ 4 2 -104.893565959154188 @@ 4 3 -104.797179233384085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3090 % Double Excitation Contribution (+/-): 0.0285 % / 6.6626 % ||T1||/||T2|| : 3.7343 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 | | 0.965668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072181 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.186676 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.144755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193193 Printed all double excitations greater than 0.051734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1412 % Double Excitation Contribution (+/-): 0.0979 % / 99.7609 % ||T1||/||T2|| : 0.0376 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 | | 0.023312 | | 2 3 | 2 1 | 11 | | -0.012651 | | 3 2 | 1 1 | 5 | | -0.023312 | | 3 2 | 2 1 | 6 | | 0.012651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.627148 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.498481 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.498481 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.301039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.007515 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.2192 % Double Excitation Contribution (+/-): 0.6414 % / 43.1393 % ||T1||/||T2|| : 1.1332 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 | | 0.749704 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.183192 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.340340 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.463593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.149959 Printed all double excitations greater than 0.132334 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= 0.535924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353202 9.611104 2 0.441002 12.000279 3 0.536491 14.598671 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= 0.536491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353200 9.611070 2 0.440980 11.999689 3 0.536484 14.598459 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.796620194993096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3248 % Double Excitation Contribution (+/-): 0.0283 % / 6.6469 % ||T1||/||T2|| : 3.7391 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 | | 0.965751 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072208 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.186386 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.144574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1428 % Double Excitation Contribution (+/-): 0.0994 % / 99.7578 % ||T1||/||T2|| : 0.0378 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 | | 0.023435 | | 2 3 | 2 1 | 11 | | -0.012737 | | 3 2 | 1 1 | 5 | | -0.023435 | | 3 2 | 2 1 | 6 | | 0.012737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.625410 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.499029 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.499029 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.302664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.007557 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5497 % Double Excitation Contribution (+/-): 0.6461 % / 42.8042 % ||T1||/||T2|| : 1.1408 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 | | 0.751908 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.182057 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.343191 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.464059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.150399 Printed all double excitations greater than 0.131834 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= 0.440980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353407 9.616681 2 0.444468 12.094599 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= 0.444468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353403 9.616575 2 0.444346 12.091278 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= 0.444346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353403 9.616578 2 0.444351 12.091395 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.888753113527372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3559 % Double Excitation Contribution (+/-): 0.0278 % / 6.6163 % ||T1||/||T2|| : 3.7485 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 | | 0.965912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072364 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.185731 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.144274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1457 % Double Excitation Contribution (+/-): 0.1030 % / 99.7513 % ||T1||/||T2|| : 0.0382 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 | | 0.023651 | | 2 3 | 2 1 | 11 | | -0.012910 | | 3 2 | 1 1 | 5 | | -0.023651 | | 3 2 | 2 1 | 6 | | 0.012910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.621385 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.500223 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.500223 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.306568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.007635 Printed all double excitations greater than 0.199854 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353629 9.622732 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353629 9.622725 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.979475061446493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3948 % Double Excitation Contribution (+/-): 0.0275 % / 6.5777 % ||T1||/||T2|| : 3.7603 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 | | 0.966115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072371 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.185062 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.143807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193282 Printed all double excitations greater than 0.051401 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.0731455196 Total MP2 energy: -105.3067891300 Total CC2 energy: -105.3224085980 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1517548 | 4.12946 | 33306.319 | 88.41 | | ^1A1 | 2 | 0.1781318 | 4.84721 | 39095.412 | 96.25 | | ^1A1 | 3 | 0.2127110 | 5.78816 | 46684.669 | 91.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0291435 | 0.79303 | 6396.251 | 99.64 | | ^3A1 | 2 | 0.1394507 | 3.79465 | 30605.899 | 98.07 | | ^3A1 | 3 | 0.2069343 | 5.63097 | 45416.824 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1473113 | 4.00854 | 32331.084 | 88.60 | | ^1B1 | 2 | 0.2702309 | 7.35336 | 59308.822 | 90.97 | | ^1B1 | 3 | 0.3981375 | 10.83387 | 87381.084 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1384510 | 3.76744 | 30386.487 | 97.80 | | ^3B1 | 2 | 0.2498908 | 6.79988 | 54844.696 | 97.91 | | ^3B1 | 3 | 0.3894919 | 10.59861 | 85483.584 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1473113 | 4.00854 | 32331.084 | 88.60 | | ^1B2 | 2 | 0.2702309 | 7.35336 | 59308.822 | 90.97 | | ^1B2 | 3 | 0.3981375 | 10.83387 | 87381.084 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1384510 | 3.76744 | 30386.487 | 97.80 | | ^3B2 | 2 | 0.2498908 | 6.79988 | 54844.696 | 97.91 | | ^3B2 | 3 | 0.3894919 | 10.59861 | 85483.584 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3656589 | 9.95008 | 80252.848 | 91.34 | | ^1A2 | 2 | 0.6001130 | 16.32991 | 131709.577 | 0.45 | | ^1A2 | 3 | 0.6748251 | 18.36293 | 148106.990 | 86.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3649093 | 9.92969 | 80088.325 | 98.32 | | ^3A2 | 2 | 0.5991277 | 16.30309 | 131493.337 | 0.02 | | ^3A2 | 3 | 0.6734092 | 18.32440 | 147796.238 | 94.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1706538402 2 ^1A1 -105.1442767909 3 ^1A1 -105.1096975930 1 ^3A1 -105.2932651328 2 ^3A1 -105.1829578606 3 ^3A1 -105.1154743195 1 ^1B1 -105.1750973402 2 ^1B1 -105.0521777203 3 ^1B1 -104.9242710806 1 ^3B1 -105.1839575763 2 ^3B1 -105.0725177748 3 ^3B1 -104.9329167262 1 ^1B2 -105.1750973402 2 ^1B2 -105.0521777203 3 ^1B2 -104.9242710806 1 ^3B2 -105.1839575763 2 ^3B2 -105.0725177748 3 ^3B2 -104.9329167262 1 ^1A2 -104.9567497130 2 ^1A2 -104.7222956033 3 ^1A2 -104.6475834930 1 ^3A2 -104.9574993383 2 ^3A2 -104.7232808649 3 ^3A2 -104.6489993803 Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3224085980 Total CCSD energy: -105.3260060151 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1506285 | 4.09881 | 33059.134 | 77.67 | | ^1A1 | 2 | 0.1841766 | 5.01170 | 40422.085 | 89.13 | | ^1A1 | 3 | 0.2072517 | 5.63960 | 45486.479 | 84.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0298491 | 0.81223 | 6551.112 | 99.70 | | ^3A1 | 2 | 0.1415006 | 3.85043 | 31055.789 | 96.11 | | ^3A1 | 3 | 0.1985854 | 5.40378 | 43584.459 | 93.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1425317 | 3.87848 | 31282.091 | 77.83 | | ^1B1 | 2 | 0.2583528 | 7.03014 | 56701.882 | 77.37 | | ^1B1 | 3 | 0.3737185 | 10.16940 | 82021.740 | 53.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1363048 | 3.70904 | 29915.455 | 95.06 | | ^3B1 | 2 | 0.2472149 | 6.72706 | 54257.404 | 95.30 | | ^3B1 | 3 | 0.3368662 | 9.16659 | 73933.577 | 56.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1425317 | 3.87848 | 31282.091 | 77.83 | | ^1B2 | 2 | 0.2583528 | 7.03014 | 56701.882 | 77.37 | | ^1B2 | 3 | 0.3737185 | 10.16940 | 82021.740 | 53.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1363048 | 3.70904 | 29915.455 | 95.06 | | ^3B2 | 2 | 0.2472149 | 6.72706 | 54257.404 | 95.30 | | ^3B2 | 3 | 0.3368662 | 9.16659 | 73933.577 | 56.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3575532 | 9.72952 | 78473.856 | 81.22 | | ^1A2 | 2 | 0.5119110 | 13.92981 | 112351.486 | 4.13 | | ^1A2 | 3 | 0.6254074 | 17.01820 | 137261.067 | 9.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3581665 | 9.74621 | 78608.462 | 95.14 | | ^3A2 | 2 | 0.5278080 | 14.36239 | 115840.462 | 0.37 | | ^3A2 | 3 | 0.5735391 | 15.60679 | 125877.281 | 50.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1753775169 2 ^1A1 -105.1418294436 3 ^1A1 -105.1187543640 1 ^3A1 -105.2961569528 2 ^3A1 -105.1845054281 3 ^3A1 -105.1274206061 1 ^1B1 -105.1834743220 2 ^1B1 -105.0676532306 3 ^1B1 -104.9522874672 1 ^3B1 -105.1897011726 2 ^3B1 -105.0787910918 3 ^3B1 -104.9891398486 1 ^1B2 -105.1834743220 2 ^1B2 -105.0676532306 3 ^1B2 -104.9522874672 1 ^3B2 -105.1897011726 2 ^3B2 -105.0787910918 3 ^3B2 -104.9891398486 1 ^1A2 -104.9684528147 2 ^1A2 -104.8140949760 3 ^1A2 -104.7005985699 1 ^3A2 -104.9678395052 2 ^3A2 -104.7981980307 3 ^3A2 -104.7524669157 Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3260060151 Total CC3 energy: -105.3331037096 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1450433 | 3.94683 | 31833.314 | 72.41 | | ^1A1 | 2 | 0.1715924 | 4.66927 | 37660.188 | 89.46 | | ^1A1 | 3 | 0.2002037 | 5.44782 | 43939.639 | 80.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0317734 | 0.86460 | 6973.461 | 99.66 | | ^3A1 | 2 | 0.1381763 | 3.75997 | 30326.201 | 94.72 | | ^3A1 | 3 | 0.1935450 | 5.26663 | 42478.222 | 91.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1367856 | 3.72212 | 30020.964 | 72.77 | | ^1B1 | 2 | 0.2518058 | 6.85198 | 55264.978 | 72.32 | | ^1B1 | 3 | 0.3464569 | 9.42757 | 76038.492 | 35.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1321612 | 3.59629 | 29006.041 | 93.35 | | ^3B1 | 2 | 0.2425864 | 6.60111 | 53241.550 | 93.84 | | ^3B1 | 3 | 0.3020389 | 8.21890 | 66289.877 | 58.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1367856 | 3.72212 | 30020.964 | 72.77 | | ^1B2 | 2 | 0.2518058 | 6.85198 | 55264.978 | 72.32 | | ^1B2 | 3 | 0.3464569 | 9.42757 | 76038.492 | 35.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1321612 | 3.59629 | 29006.041 | 93.35 | | ^3B2 | 2 | 0.2425864 | 6.60111 | 53241.550 | 93.84 | | ^3B2 | 3 | 0.3020389 | 8.21890 | 66289.877 | 58.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3516523 | 9.56895 | 77178.759 | 77.22 | | ^1A2 | 2 | 0.4399136 | 11.97066 | 96549.881 | 2.25 | | ^1A2 | 3 | 0.5518410 | 15.01636 | 121115.107 | 7.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3536286 | 9.62273 | 77612.516 | 93.39 | | ^3A2 | 2 | 0.4443506 | 12.09139 | 97523.682 | 0.15 | | ^3A2 | 3 | 0.5364835 | 14.59846 | 117744.521 | 56.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1880604586 2 ^1A1 -105.1615112637 3 ^1A1 -105.1328999806 1 ^3A1 -105.3013302816 2 ^3A1 -105.1949273709 3 ^3A1 -105.1395586857 1 ^1B1 -105.1963181328 2 ^1B1 -105.0812979410 3 ^1B1 -104.9866468448 1 ^3B1 -105.2009424628 2 ^3B1 -105.0905173576 3 ^3B1 -105.0310648041 1 ^1B2 -105.1963181328 2 ^1B2 -105.0812979410 3 ^1B2 -104.9866468448 1 ^3B2 -105.2009424628 2 ^3B2 -105.0905173576 3 ^3B2 -105.0310648041 1 ^1A2 -104.9814514069 2 ^1A2 -104.8931900799 3 ^1A2 -104.7812626738 1 ^3A2 -104.9794750614 2 ^3A2 -104.8887531135 3 ^3A2 -104.7966201950 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 639.032 108.666 Date and time (Linux) : Wed Oct 9 16:45:45 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 39 seconds Total wall time used in DALTON: 1 minute 49 seconds Date and time (Linux) : Wed Oct 9 16:45:45 2019 Host name : nazare087.cluster