************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:36:01 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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: 0.05 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 16:36:01 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.045 0.011 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.073145519571 @ Nuclear repulsion: 20.769230769231 @ Electronic energy: -125.842376288802 @ Final gradient norm: 0.000000766288 Date and time (Linux) : Wed Oct 9 16:36:01 2019 Host name : nazare062.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 : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:36:01 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -105.3376741480678476 Iter. 1: Coupled cluster CC2 energy : -105.3371959600450083 Iter. 2: Coupled cluster CC2 energy : -105.3471601749614734 Iter. 3: Coupled cluster CC2 energy : -105.3533860321877142 Iter. 4: Coupled cluster CC2 energy : -105.3525876423329208 Iter. 5: Coupled cluster CC2 energy : -105.3524590459066559 Iter. 6: Coupled cluster CC2 energy : -105.3527058271807277 Iter. 7: Coupled cluster CC2 energy : -105.3527245337976836 Iter. 8: Coupled cluster CC2 energy : -105.3527009955727323 Iter. 9: Coupled cluster CC2 energy : -105.3527019794150021 Iter. 10: Coupled cluster CC2 energy : -105.3527035277303696 Iter. 11: Coupled cluster CC2 energy : -105.3527042485808494 Iter. 12: Coupled cluster CC2 energy : -105.3527041871568031 Iter. 13: Coupled cluster CC2 energy : -105.3527041963300235 CC2 energy converged to within 0.10D-07 is -105.352704196330 Final 2-norm of the CC vector function: 9.80706324D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0731455196 Total MP2 energy: -105.3376741481 Total CC2 energy: -105.3527041963 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1494972216 4.0680263339 2 0.1746385869 4.7521576848 3 0.2104487819 5.7266026618 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.203206974779292 @@ 1 2 -105.178065609475965 @@ 1 3 -105.142255414392309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5243 % Double Excitation Contribution : 11.4757 % ||T1||/||T2|| : 2.7774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.916418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.260340 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.100301 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.130380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.188175 Printed all double excitations greater than 0.067752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2360 % Double Excitation Contribution : 3.7640 % ||T1||/||T2|| : 5.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.205381 | | 1 1 | 2 4 | 38 | | 0.724230 | | 1 1 | 3 4 | 39 | | -0.576070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.063384 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.066372 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.071650 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.056646 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | -0.055324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8286 % Double Excitation Contribution : 8.1714 % ||T1||/||T2|| : 3.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.518246 | | 1 1 | 3 4 | 39 | | 0.800619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.184780 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.065540 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.067715 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.099397 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.075442 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.068221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.191654 Printed all double excitations greater than 0.057171 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0309443206 0.8420377971 2 0.1367605701 3.7214444177 3 0.2047643146 5.5719204378 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.321759875724396 @@ 1 2 -105.215943626230697 @@ 1 3 -105.147939881702371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6139 % Double Excitation Contribution (+/-): 0.0646 % / 0.3215 % ||T1||/||T2|| : 16.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.290247 | | 1 1 | 2 4 | 38 | | 0.690546 | | 1 1 | 3 4 | 39 | | -0.611042 | | 1 1 | 6 4 | 42 | | 0.210742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026362 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.015426 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.012930 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.018765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0701 % Double Excitation Contribution (+/-): 0.1567 % / 1.7732 % ||T1||/||T2|| : 7.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.884912 | | 1 1 | 2 4 | 38 | | 0.413588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.097467 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.043263 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.030588 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.038781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4388 % Double Excitation Contribution (+/-): 0.1569 % / 2.4043 % ||T1||/||T2|| : 6.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.214251 | | 1 1 | 2 4 | 38 | | 0.587400 | | 1 1 | 3 4 | 39 | | 0.756758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.038294 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.115144 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.043904 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.036287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451011156 3.9484022060 2 0.2679580171 7.2915085566 3 0.3957570112 10.7690960861 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.207603080725349 @@ 2 2 -105.084746179188855 @@ 2 3 -104.956947185110039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6788 % Double Excitation Contribution : 11.3212 % ||T1||/||T2|| : 2.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.918992 | | 2 1 | 2 4 | 17 | | -0.203105 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.263831 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.110226 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.070673 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.096287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.188339 Printed all double excitations greater than 0.067294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0408 % Double Excitation Contribution : 8.9592 % ||T1||/||T2|| : 3.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.929736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.179465 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.135783 | | 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.078506 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.092663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190831 Printed all double excitations greater than 0.059864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9816 % Double Excitation Contribution : 9.0184 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 18 | | 0.947084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.068271 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.185027 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.104955 | | 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104682 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.084662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359605757 3.6996754623 2 0.2474374374 6.7331151777 3 0.3867934873 10.5251861932 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.216743620647577 @@ 2 2 -105.105266758903596 @@ 2 3 -104.965910709015574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8123 % Double Excitation Contribution (+/-): 0.1490 % / 2.0387 % ||T1||/||T2|| : 6.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.926854 | | 2 1 | 2 4 | 17 | | -0.341374 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.104139 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.047890 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.032671 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.051202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9180 % Double Excitation Contribution (+/-): 0.1332 % / 1.9488 % ||T1||/||T2|| : 6.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.312849 | | 2 1 | 2 4 | 17 | | 0.925717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081479 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.032511 | | 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.041514 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.064452 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.032618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3012 % Double Excitation Contribution (+/-): 0.1318 % / 1.5669 % ||T1||/||T2|| : 7.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 18 | | -0.979174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087432 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.043841 | | 2 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.041927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026067 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451011156 3.9484022060 2 0.2679580171 7.2915085566 3 0.3957570112 10.7690960861 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.207603080725349 @@ 3 2 -105.084746179188855 @@ 3 3 -104.956947185110039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6788 % Double Excitation Contribution : 11.3212 % ||T1||/||T2|| : 2.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.918992 | | 3 1 | 2 4 | 17 | | -0.203105 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.263831 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.110226 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.070673 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.096287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.188339 Printed all double excitations greater than 0.067294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0408 % Double Excitation Contribution : 8.9592 % ||T1||/||T2|| : 3.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.929736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.179465 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.135783 | | 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.078506 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.092663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190831 Printed all double excitations greater than 0.059864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9816 % Double Excitation Contribution : 9.0184 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 18 | | 0.947084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.068271 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.185027 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.104955 | | 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104682 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.084662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359605757 3.6996754623 2 0.2474374374 6.7331151777 3 0.3867934873 10.5251861932 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.216743620647577 @@ 3 2 -105.105266758903596 @@ 3 3 -104.965910709015574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8123 % Double Excitation Contribution (+/-): 0.1490 % / 2.0387 % ||T1||/||T2|| : 6.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.926854 | | 3 1 | 2 4 | 17 | | -0.341374 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.104139 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.047890 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.032671 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.051202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9180 % Double Excitation Contribution (+/-): 0.1332 % / 1.9488 % ||T1||/||T2|| : 6.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.312849 | | 3 1 | 2 4 | 17 | | 0.925717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081479 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.032511 | | 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.041514 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.064452 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.032618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3012 % Double Excitation Contribution (+/-): 0.1318 % / 1.5669 % ||T1||/||T2|| : 7.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 18 | | -0.979174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087432 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.043841 | | 3 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.041927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026067 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.544 Start vector guessed from diagonal ... selected element no.578 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3632047209 9.8833032074 2 0.6001145870 16.3299485959 3 0.6736540630 18.3310595342 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.989499475425134 @@ 4 2 -104.752589609365046 @@ 4 3 -104.679050133282075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3726 % Double Excitation Contribution : 8.6274 % ||T1||/||T2|| : 3.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.955599 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.060764 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.064241 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.195077 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.124043 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.074639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.191178 Printed all double excitations greater than 0.058745 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 : 0.4369 % Double Excitation Contribution : 99.5631 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.065703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.997269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.013220 Printed all double excitations greater than 0.199563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1386 % Double Excitation Contribution : 13.8614 % ||T1||/||T2|| : 2.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.633582 | | 3 2 | 1 1 | 9 | | -0.632786 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 3 | 2 29 | 1662 | -0.105399 | | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096677 | | 4 1 1 1 | 2 9 2 4 | 4 45 | 1952 | -0.105534 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.154862 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.096554 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.155060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.185622 Printed all double excitations greater than 0.074462 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 3 6.75044038D-01 1.70475837D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.36225961 2 0.59912726 3 0.67504404 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00170476 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3622600932 9.8575985810 2 0.5991272074 16.3030806311 3 0.6722887016 18.2939061606 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.990444103092486 @@ 4 2 -104.753576988933801 @@ 4 3 -104.680415494681085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3276 % Double Excitation Contribution (+/-): 0.1290 % / 1.5434 % ||T1||/||T2|| : 7.6676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.991338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.088014 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.046741 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.027422 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.043917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025865 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 : 0.0165 % Double Excitation Contribution (+/-): 0.0004 % / 99.9832 % ||T1||/||T2|| : 0.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.008941 | | 3 2 | 1 1 | 9 | | -0.008952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999913 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002565 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0126 % Double Excitation Contribution (+/-): 2.4024 % / 3.5850 % ||T1||/||T2|| : 3.9625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.656088 | | 2 3 | 2 1 | 15 | | 0.197564 | | 3 2 | 1 1 | 9 | | -0.655967 | | 3 2 | 2 1 | 10 | | 0.197519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | -0.050776 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | 0.054414 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.049913 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.050782 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.054420 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.068207 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.079909 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.049899 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.068219 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.079923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048938 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -105.3527041963300235 Iter. 1: Coupled cluster CCSD energy : -105.3367639189017808 Iter. 2: Coupled cluster CCSD energy : -105.3430095577012651 Iter. 3: Coupled cluster CCSD energy : -105.3501986952740879 Iter. 4: Coupled cluster CCSD energy : -105.3506030999112255 Iter. 5: Coupled cluster CCSD energy : -105.3510131827349880 Iter. 6: Coupled cluster CCSD energy : -105.3510624461666509 Iter. 7: Coupled cluster CCSD energy : -105.3510597577601828 Iter. 8: Coupled cluster CCSD energy : -105.3510671939635017 Iter. 9: Coupled cluster CCSD energy : -105.3510689097095678 Iter. 10: Coupled cluster CCSD energy : -105.3510730050044089 Iter. 11: Coupled cluster CCSD energy : -105.3510741831608897 Iter. 12: Coupled cluster CCSD energy : -105.3510747833756227 Iter. 13: Coupled cluster CCSD energy : -105.3510749340483414 Iter. 14: Coupled cluster CCSD energy : -105.3510749300412073 CCSD energy converged to within 0.10D-07 is -105.351074930041 Final 2-norm of the CC vector function: 8.96438955D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3527041963 Total CCSD energy: -105.3510749300 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1495782603 4.0702315116 2 0.1795855185 4.8867705431 3 0.2051119741 5.5813807341 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.201496669701598 @@ 1 2 -105.171489411516703 @@ 1 3 -105.145962955912069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6372 % Double Excitation Contribution : 20.3628 % ||T1||/||T2|| : 1.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.844378 | | 1 1 | 2 4 | 38 | | 0.232524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.317376 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.225535 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.168467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.178479 Printed all double excitations greater than 0.090250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3717 % Double Excitation Contribution : 9.6283 % ||T1||/||T2|| : 3.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.352055 | | 1 1 | 2 4 | 38 | | 0.758519 | | 1 1 | 3 4 | 39 | | -0.399510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.080566 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.083268 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.090075 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.096592 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.075681 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.163738 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | -0.064780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190128 Printed all double excitations greater than 0.062059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5468 % Double Excitation Contribution : 15.4532 % ||T1||/||T2|| : 2.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.304777 | | 1 1 | 3 4 | 39 | | 0.857226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097852 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.268856 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.098375 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.089480 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.170541 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.092406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.183899 Printed all double excitations greater than 0.078621 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0284509123 0.7741887047 2 0.1393164699 3.7909939900 3 0.1981218454 5.3911696560 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.322624017777926 @@ 1 2 -105.211758460114481 @@ 1 3 -105.152953084626844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6752 % Double Excitation Contribution (+/-): 0.0510 % / 0.2738 % ||T1||/||T2|| : 17.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.289469 | | 1 1 | 2 4 | 38 | | 0.684666 | | 1 1 | 3 4 | 39 | | -0.612399 | | 1 1 | 6 4 | 42 | | 0.222887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.022142 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.016529 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.012210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6205 % Double Excitation Contribution (+/-): 0.0491 % / 3.3304 % ||T1||/||T2|| : 5.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.878856 | | 1 1 | 2 4 | 38 | | 0.407697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.133612 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.088468 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2306 % Double Excitation Contribution (+/-): 0.0245 % / 5.7449 % ||T1||/||T2|| : 4.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.580550 | | 1 1 | 3 4 | 39 | | 0.749050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.073684 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.197731 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.066081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418642771 3.8603233492 2 0.2577223433 7.0129817020 3 0.3723354666 10.1317634355 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.209210652965581 @@ 2 2 -105.093352586777613 @@ 2 3 -104.978739463483052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7271 % Double Excitation Contribution : 20.2729 % ||T1||/||T2|| : 1.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.859836 | | 2 1 | 2 4 | 17 | | -0.237062 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.310273 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.227861 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.137779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.178580 Printed all double excitations greater than 0.090051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4376 % Double Excitation Contribution : 20.5624 % ||T1||/||T2|| : 1.9655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.249328 | | 2 1 | 2 4 | 17 | | 0.842224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.277004 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.248462 | | 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.122549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.178256 Printed all double excitations greater than 0.090692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4243 % Double Excitation Contribution : 44.5757 % ||T1||/||T2|| : 1.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.301121 | | 2 1 | 2 4 | 17 | | 0.254431 | | 2 1 | 3 4 | 18 | | 0.630312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.170050 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.183676 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.285799 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.421112 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.169919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.148895 Printed all double excitations greater than 0.133530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348179423 3.6685828272 2 0.2455577583 6.6819665062 3 0.3377058278 9.1894430310 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.216256987707709 @@ 2 2 -105.105517171763822 @@ 2 3 -105.013369102211328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution (+/-): 0.0345 % / 4.2384 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.912852 | | 2 1 | 2 4 | 17 | | -0.346668 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.140889 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.102640 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.068719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8788 % Double Excitation Contribution (+/-): 0.0309 % / 4.0903 % ||T1||/||T2|| : 4.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.276232 | | 2 1 | 2 4 | 17 | | 0.923725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.112529 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.072229 | | 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.053571 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.083078 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.072391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3571 % Double Excitation Contribution (+/-): 0.4917 % / 43.1512 % ||T1||/||T2|| : 1.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.529610 | | 2 1 | 2 4 | 17 | | -0.304033 | | 2 1 | 3 4 | 18 | | -0.432243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.252360 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.266778 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.298543 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.370031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.150143 Printed all double excitations greater than 0.132125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418642771 3.8603233492 2 0.2577223433 7.0129817020 3 0.3723354666 10.1317634355 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.209210652965581 @@ 3 2 -105.093352586777613 @@ 3 3 -104.978739463483052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7271 % Double Excitation Contribution : 20.2729 % ||T1||/||T2|| : 1.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.859836 | | 3 1 | 2 4 | 17 | | -0.237062 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.310273 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.227861 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.137779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.178580 Printed all double excitations greater than 0.090051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4376 % Double Excitation Contribution : 20.5624 % ||T1||/||T2|| : 1.9655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.249328 | | 3 1 | 2 4 | 17 | | 0.842224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.277004 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.248462 | | 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.122549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.178256 Printed all double excitations greater than 0.090692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4243 % Double Excitation Contribution : 44.5757 % ||T1||/||T2|| : 1.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.301121 | | 3 1 | 2 4 | 17 | | 0.254431 | | 3 1 | 3 4 | 18 | | 0.630312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.170050 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.183676 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.285799 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.421112 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.169919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.148895 Printed all double excitations greater than 0.133530 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348179423 3.6685828272 2 0.2455577583 6.6819665062 3 0.3377058278 9.1894430310 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.216256987707709 @@ 3 2 -105.105517171763822 @@ 3 3 -105.013369102211328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution (+/-): 0.0345 % / 4.2384 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.912852 | | 3 1 | 2 4 | 17 | | -0.346668 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.140889 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.102640 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.068719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8788 % Double Excitation Contribution (+/-): 0.0309 % / 4.0903 % ||T1||/||T2|| : 4.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.276232 | | 3 1 | 2 4 | 17 | | 0.923725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.112529 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.072229 | | 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.053571 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.083078 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.072391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3571 % Double Excitation Contribution (+/-): 0.4917 % / 43.1512 % ||T1||/||T2|| : 1.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.529610 | | 3 1 | 2 4 | 17 | | -0.304033 | | 3 1 | 3 4 | 18 | | -0.432243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.252360 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.266778 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.298543 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.370031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.150143 Printed all double excitations greater than 0.132125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3561817071 9.6921972800 2 0.5142010016 13.9921210150 3 0.6267528139 17.0548116246 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.994893222959092 @@ 4 2 -104.836873928466972 @@ 4 3 -104.724322116108866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9547 % Double Excitation Contribution : 17.0453 % ||T1||/||T2|| : 2.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.910443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.281177 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.217270 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.122166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.182159 Printed all double excitations greater than 0.082572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5989 % Double Excitation Contribution : 96.4011 % ||T1||/||T2|| : 0.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.188542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.414949 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.421221 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.421225 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.364624 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.352768 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.374401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.037942 Printed all double excitations greater than 0.196368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2701 % Double Excitation Contribution : 90.7299 % ||T1||/||T2|| : 0.3196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.302059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.560369 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.234297 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.234254 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.310082 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.226650 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.251696 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.437146 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | -0.194690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.060894 Printed all double excitations greater than 0.190504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3566207926 9.7041454048 2 0.5300553082 14.4235386452 3 0.5741945884 15.6246295571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.994454137437259 @@ 4 2 -104.821019621794619 @@ 4 3 -104.776880341608248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8016 % Double Excitation Contribution (+/-): 0.0306 % / 4.1678 % ||T1||/||T2|| : 4.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.978426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.144959 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.108748 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.064263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3673 % Double Excitation Contribution (+/-): 0.1637 % / 99.4690 % ||T1||/||T2|| : 0.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.037380 | | 2 3 | 2 1 | 15 | | -0.020837 | | 3 2 | 1 1 | 9 | | -0.037380 | | 3 2 | 2 1 | 10 | | 0.020837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.555557 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.512956 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.512956 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.371426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.012121 Printed all double excitations greater than 0.199632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8954 % Double Excitation Contribution (+/-): 0.7405 % / 51.3641 % ||T1||/||T2|| : 0.9588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.691741 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.171511 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.426986 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.502646 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | 0.161994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.138413 Printed all double excitations greater than 0.144367 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -105.3510749300412073 Iter. 1: Coupled cluster CC3 energy : -105.3589058756337664 Iter. 2: Coupled cluster CC3 energy : -105.3579172721061354 Iter. 3: Coupled cluster CC3 energy : -105.3593492462085806 Iter. 4: Coupled cluster CC3 energy : -105.3598686587077538 Iter. 5: Coupled cluster CC3 energy : -105.3597293950194853 Iter. 6: Coupled cluster CC3 energy : -105.3597143021416258 Iter. 7: Coupled cluster CC3 energy : -105.3597141196634368 Iter. 8: Coupled cluster CC3 energy : -105.3597114398502015 Iter. 9: Coupled cluster CC3 energy : -105.3597119219288913 Iter. 10: Coupled cluster CC3 energy : -105.3597117052243846 Iter. 11: Coupled cluster CC3 energy : -105.3597118500500187 Iter. 12: Coupled cluster CC3 energy : -105.3597118450220904 CC3 energy converged to within 0.10D-07 is -105.359711845022 Final 2-norm of the CC vector function: 5.56152039D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3510749300 Total CC3 energy: -105.3597118450 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.205112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434537570 3.9035752976 2 0.1672267356 4.5504709522 3 0.1977308252 5.3805294540 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.216258088041428 @@ 1 2 -105.192485109434770 @@ 1 3 -105.161981019848227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6752 % Double Excitation Contribution : 27.3248 % ||T1||/||T2|| : 1.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.780955 | | 1 1 | 2 4 | 38 | | 0.277444 | | 1 1 | 3 4 | 39 | | -0.171027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.374313 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274469 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.170499 Printed all double excitations greater than 0.104546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2354 % Double Excitation Contribution : 9.7646 % ||T1||/||T2|| : 3.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.352530 | | 1 1 | 2 4 | 38 | | 0.746307 | | 1 1 | 3 4 | 39 | | -0.428911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097599 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110092 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.084957 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090225 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073003 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.189985 Printed all double excitations greater than 0.062497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6861 % Double Excitation Contribution : 22.3139 % ||T1||/||T2|| : 1.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.246045 | | 1 1 | 3 4 | 39 | | 0.833038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.127962 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.332393 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.169547 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.176034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.176279 Printed all double excitations greater than 0.094475 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= 0.197731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143471 3.904035 2 0.167270 4.551654 3 0.197747 5.380956 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 -105.161965331808659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6752 % Double Excitation Contribution : 27.3248 % ||T1||/||T2|| : 1.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.781033 | | 1 1 | 2 4 | 38 | | 0.277328 | | 1 1 | 3 4 | 39 | | -0.170874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.374322 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274474 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.170499 Printed all double excitations greater than 0.104546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2326 % Double Excitation Contribution : 9.7674 % ||T1||/||T2|| : 3.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.352566 | | 1 1 | 2 4 | 38 | | 0.746398 | | 1 1 | 3 4 | 39 | | -0.428691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097661 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110188 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.084910 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090252 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073014 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189982 Printed all double excitations greater than 0.062506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6926 % Double Excitation Contribution : 22.3074 % ||T1||/||T2|| : 1.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.245671 | | 1 1 | 3 4 | 39 | | 0.833169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.127908 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.332312 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.169545 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.176060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.176287 Printed all double excitations greater than 0.094461 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= 0.167270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143555 3.906321 2 0.167501 4.557930 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= 0.167501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143554 3.906307 2 0.167499 4.557893 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 -105.192212355698004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7169 % Double Excitation Contribution : 27.2831 % ||T1||/||T2|| : 1.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.781837 | | 1 1 | 2 4 | 38 | | 0.276240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.373914 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274277 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.170548 Printed all double excitations greater than 0.104467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2162 % Double Excitation Contribution : 9.7838 % ||T1||/||T2|| : 3.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.352024 | | 1 1 | 2 4 | 38 | | 0.746854 | | 1 1 | 3 4 | 39 | | -0.428024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.097416 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.110087 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.085091 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.090502 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.073179 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.155817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.189964 Printed all double excitations greater than 0.062558 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143619 3.908083 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 -105.216092443997113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7569 % Double Excitation Contribution : 27.2431 % ||T1||/||T2|| : 1.6342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.782154 | | 1 1 | 2 4 | 38 | | 0.276127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.373527 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.274025 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.172483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.170595 Printed all double excitations greater than 0.104390 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.198122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0314967481 0.8570701129 2 0.1364772468 3.7137347989 3 0.1928726751 5.2483324659 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.328215096960776 @@ 1 2 -105.223234598211221 @@ 1 3 -105.166839169916102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6277 % Double Excitation Contribution (+/-): 0.0574 % / 0.3149 % ||T1||/||T2|| : 16.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.284950 | | 1 1 | 2 4 | 38 | | 0.683089 | | 1 1 | 3 4 | 39 | | -0.615684 | | 1 1 | 6 4 | 42 | | 0.224395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026574 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9052 % Double Excitation Contribution (+/-): 0.0496 % / 5.0452 % ||T1||/||T2|| : 4.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.865113 | | 1 1 | 2 4 | 38 | | 0.413050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168875 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115258 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6848 % Double Excitation Contribution (+/-): 0.0241 % / 8.2911 % ||T1||/||T2|| : 3.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.582730 | | 1 1 | 3 4 | 39 | | 0.736790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.088675 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.246401 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.072424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057672 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= 0.192873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031500 0.857168 2 0.136482 3.713857 3 0.192875 5.248399 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.166836729271878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6276 % Double Excitation Contribution (+/-): 0.0574 % / 0.3150 % ||T1||/||T2|| : 16.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.284977 | | 1 1 | 2 4 | 38 | | 0.683085 | | 1 1 | 3 4 | 39 | | -0.615674 | | 1 1 | 6 4 | 42 | | 0.224396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026579 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9052 % Double Excitation Contribution (+/-): 0.0496 % / 5.0452 % ||T1||/||T2|| : 4.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.865112 | | 1 1 | 2 4 | 38 | | 0.413049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168875 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115259 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6849 % Double Excitation Contribution (+/-): 0.0241 % / 8.2910 % ||T1||/||T2|| : 3.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.582723 | | 1 1 | 3 4 | 39 | | 0.736798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.088673 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.246401 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | 0.072424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057672 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= 0.136482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031553 0.858595 2 0.136589 3.716775 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= 0.136589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031553 0.858593 2 0.136589 3.716772 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.223122975959683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6283 % Double Excitation Contribution (+/-): 0.0573 % / 0.3144 % ||T1||/||T2|| : 16.3718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.285174 | | 1 1 | 2 4 | 38 | | 0.683049 | | 1 1 | 3 4 | 39 | | -0.615620 | | 1 1 | 6 4 | 42 | | 0.224392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026508 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9227 % Double Excitation Contribution (+/-): 0.0494 % / 5.0279 % ||T1||/||T2|| : 4.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.865284 | | 1 1 | 2 4 | 38 | | 0.412952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.168474 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.115068 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.053871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045066 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.031553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.031646 0.861120 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.328066278230594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6296 % Double Excitation Contribution (+/-): 0.0571 % / 0.3133 % ||T1||/||T2|| : 16.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.285479 | | 1 1 | 2 4 | 38 | | 0.683031 | | 1 1 | 3 4 | 39 | | -0.615501 | | 1 1 | 6 4 | 42 | | 0.224352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.026398 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.019578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012172 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351357432 3.6772306301 2 0.2504439748 6.8149272201 3 0.3383521351 9.2070299456 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.224576101772755 @@ 2 2 -105.109267870268724 @@ 2 3 -105.021359709954936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8259 % Double Excitation Contribution : 27.1741 % ||T1||/||T2|| : 1.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.819090 | | 2 1 | 2 4 | 17 | | -0.235828 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.366265 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.274436 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.170676 Printed all double excitations greater than 0.104257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6197 % Double Excitation Contribution : 27.3803 % ||T1||/||T2|| : 1.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.251615 | | 2 1 | 2 4 | 17 | | 0.800643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106090 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327764 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292945 | | 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126363 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.170434 Printed all double excitations greater than 0.104652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9579 % Double Excitation Contribution : 67.0421 % ||T1||/||T2|| : 0.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.467398 | | 2 1 | 2 4 | 17 | | 0.181568 | | 2 1 | 3 4 | 18 | | 0.277929 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.271862 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.338406 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.601309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.114818 Printed all double excitations greater than 0.163758 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= 0.338352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135229 3.679759 2 0.250542 6.817588 3 0.338851 9.220594 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= 0.338851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135227 3.679722 2 0.250540 6.817551 3 0.338844 9.220401 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.020868322352868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8756 % Double Excitation Contribution : 27.1244 % ||T1||/||T2|| : 1.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.819404 | | 2 1 | 2 4 | 17 | | -0.235787 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.365800 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.274167 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.170734 Printed all double excitations greater than 0.104162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6591 % Double Excitation Contribution : 27.3409 % ||T1||/||T2|| : 1.6302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.251529 | | 2 1 | 2 4 | 17 | | 0.800903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106010 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327474 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292723 | | 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126445 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.170481 Printed all double excitations greater than 0.104577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0604 % Double Excitation Contribution : 66.9396 % ||T1||/||T2|| : 0.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.466739 | | 2 1 | 2 4 | 17 | | 0.182516 | | 2 1 | 3 4 | 18 | | 0.280237 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.270671 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.338893 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.600382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.114996 Printed all double excitations greater than 0.163633 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= 0.250540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135460 3.686062 2 0.250786 6.824234 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= 0.250786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135460 3.686046 2 0.250785 6.824217 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 -105.108926482829332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9964 % Double Excitation Contribution : 27.0036 % ||T1||/||T2|| : 1.6441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.820167 | | 2 1 | 2 4 | 17 | | -0.235681 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.364661 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.273497 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.170876 Printed all double excitations greater than 0.103930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8242 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 4 | 16 | | 0.251351 | | 2 1 | 2 4 | 17 | | 0.801578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.105704 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.326744 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292076 | | 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126613 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.112475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.170606 Printed all double excitations greater than 0.104373 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135750 3.693950 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135750 3.693932 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 -105.223962343575920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1469 % Double Excitation Contribution : 26.8531 % ||T1||/||T2|| : 1.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.821105 | | 2 1 | 2 4 | 17 | | -0.235590 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.363265 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.272627 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.141827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.171052 Printed all double excitations greater than 0.103640 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.337706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304980689 3.5510330925 2 0.2408995228 6.5552094703 3 0.2939351981 7.9983836089 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.229213776085359 @@ 2 2 -105.118812322242647 @@ 2 3 -105.065776646902776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4959 % Double Excitation Contribution (+/-): 0.0330 % / 6.4711 % ||T1||/||T2|| : 3.7914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.903574 | | 2 1 | 2 4 | 17 | | -0.338750 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.178633 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132673 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193387 Printed all double excitations greater than 0.051006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0120 % Double Excitation Contribution (+/-): 0.0321 % / 5.9559 % ||T1||/||T2|| : 3.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.225715 | | 2 1 | 2 4 | 17 | | 0.928644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135337 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088183 | | 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057387 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.105839 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.097917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4294 % Double Excitation Contribution (+/-): 0.5342 % / 43.0364 % ||T1||/||T2|| : 1.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.659341 | | 2 1 | 2 4 | 17 | | -0.295509 | | 2 1 | 3 4 | 18 | | -0.198733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263718 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278216 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.133001 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.281144 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.381491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.150239 Printed all double excitations greater than 0.132016 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= 0.293935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130596 3.553711 2 0.240997 6.557870 3 0.294550 8.015115 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= 0.294550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130595 3.553684 2 0.240997 6.557853 3 0.294542 8.014906 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.065169471251892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5176 % Double Excitation Contribution (+/-): 0.0329 % / 6.4495 % ||T1||/||T2|| : 3.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.903699 | | 2 1 | 2 4 | 17 | | -0.338735 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.178260 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132435 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0269 % Double Excitation Contribution (+/-): 0.0319 % / 5.9412 % ||T1||/||T2|| : 3.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.226571 | | 2 1 | 2 4 | 17 | | 0.928479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135352 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088371 | | 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057438 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.105391 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.097420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4003 % Double Excitation Contribution (+/-): 0.5347 % / 43.0650 % ||T1||/||T2|| : 1.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.658163 | | 2 1 | 2 4 | 17 | | -0.296637 | | 2 1 | 3 4 | 18 | | -0.200179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263695 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278221 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.132685 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.281586 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.381429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.150200 Printed all double excitations greater than 0.132060 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= 0.240997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130708 3.556744 2 0.241147 6.561949 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= 0.241147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130708 3.556741 2 0.241147 6.561945 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 -105.118564795851881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5415 % Double Excitation Contribution (+/-): 0.0328 % / 6.4257 % ||T1||/||T2|| : 3.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.903834 | | 2 1 | 2 4 | 17 | | -0.338715 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.177796 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.132172 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0541 % Double Excitation Contribution (+/-): 0.0318 % / 5.9140 % ||T1||/||T2|| : 3.9772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.227413 | | 2 1 | 2 4 | 17 | | 0.928390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135195 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088278 | | 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057404 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.104930 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.096893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193963 Printed all double excitations greater than 0.048768 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130942 3.563112 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130942 3.563108 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 -105.228770016455499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5917 % Double Excitation Contribution (+/-): 0.0327 % / 6.3756 % ||T1||/||T2|| : 3.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904152 | | 2 1 | 2 4 | 17 | | -0.338591 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.176906 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.131613 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.074532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351357432 3.6772306301 2 0.2504439748 6.8149272201 3 0.3383521351 9.2070299456 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.224576101772755 @@ 3 2 -105.109267870268724 @@ 3 3 -105.021359709954936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8259 % Double Excitation Contribution : 27.1741 % ||T1||/||T2|| : 1.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.819090 | | 3 1 | 2 4 | 17 | | -0.235828 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.366265 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.274436 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.170676 Printed all double excitations greater than 0.104257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6197 % Double Excitation Contribution : 27.3803 % ||T1||/||T2|| : 1.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.251615 | | 3 1 | 2 4 | 17 | | 0.800643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106090 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327764 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292945 | | 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126363 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.170434 Printed all double excitations greater than 0.104652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9579 % Double Excitation Contribution : 67.0421 % ||T1||/||T2|| : 0.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.467398 | | 3 1 | 2 4 | 17 | | 0.181568 | | 3 1 | 3 4 | 18 | | 0.277929 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.271862 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.338406 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.601309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.114818 Printed all double excitations greater than 0.163758 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= 0.338352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135229 3.679759 2 0.250542 6.817588 3 0.338851 9.220594 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= 0.338851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135227 3.679722 2 0.250540 6.817551 3 0.338844 9.220401 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.020868322352868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8756 % Double Excitation Contribution : 27.1244 % ||T1||/||T2|| : 1.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.819404 | | 3 1 | 2 4 | 17 | | -0.235787 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.365800 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.274167 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.170734 Printed all double excitations greater than 0.104162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6591 % Double Excitation Contribution : 27.3409 % ||T1||/||T2|| : 1.6302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.251529 | | 3 1 | 2 4 | 17 | | 0.800903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.106010 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.327474 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292723 | | 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126445 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.170481 Printed all double excitations greater than 0.104577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0604 % Double Excitation Contribution : 66.9396 % ||T1||/||T2|| : 0.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.466739 | | 3 1 | 2 4 | 17 | | 0.182516 | | 3 1 | 3 4 | 18 | | 0.280237 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.270671 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.338893 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.600382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.114996 Printed all double excitations greater than 0.163633 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= 0.250540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135460 3.686062 2 0.250786 6.824234 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= 0.250786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135460 3.686046 2 0.250785 6.824217 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 -105.108926482829332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9964 % Double Excitation Contribution : 27.0036 % ||T1||/||T2|| : 1.6441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.820167 | | 3 1 | 2 4 | 17 | | -0.235681 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.364661 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.273497 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.170876 Printed all double excitations greater than 0.103930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8242 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 4 | 16 | | 0.251351 | | 3 1 | 2 4 | 17 | | 0.801578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.105704 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.326744 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.292076 | | 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.126613 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.112475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.170606 Printed all double excitations greater than 0.104373 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135750 3.693950 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135750 3.693932 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 -105.223962343575920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1469 % Double Excitation Contribution : 26.8531 % ||T1||/||T2|| : 1.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.821105 | | 3 1 | 2 4 | 17 | | -0.235590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.363265 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.272627 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.141827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.171052 Printed all double excitations greater than 0.103640 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.337706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304980689 3.5510330925 2 0.2408995228 6.5552094703 3 0.2939351981 7.9983836089 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.229213776085359 @@ 3 2 -105.118812322242647 @@ 3 3 -105.065776646902776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4959 % Double Excitation Contribution (+/-): 0.0330 % / 6.4711 % ||T1||/||T2|| : 3.7914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.903574 | | 3 1 | 2 4 | 17 | | -0.338750 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.178633 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132673 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193387 Printed all double excitations greater than 0.051006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0120 % Double Excitation Contribution (+/-): 0.0321 % / 5.9559 % ||T1||/||T2|| : 3.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.225715 | | 3 1 | 2 4 | 17 | | 0.928644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135337 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088183 | | 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057387 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.105839 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.097917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4294 % Double Excitation Contribution (+/-): 0.5342 % / 43.0364 % ||T1||/||T2|| : 1.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.659341 | | 3 1 | 2 4 | 17 | | -0.295509 | | 3 1 | 3 4 | 18 | | -0.198733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263718 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278216 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.133001 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.281144 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.381491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.150239 Printed all double excitations greater than 0.132016 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= 0.293935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130596 3.553711 2 0.240997 6.557870 3 0.294550 8.015115 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= 0.294550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130595 3.553684 2 0.240997 6.557853 3 0.294542 8.014906 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.065169471251878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5176 % Double Excitation Contribution (+/-): 0.0329 % / 6.4495 % ||T1||/||T2|| : 3.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.903699 | | 3 1 | 2 4 | 17 | | -0.338735 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.178260 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132435 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0269 % Double Excitation Contribution (+/-): 0.0319 % / 5.9412 % ||T1||/||T2|| : 3.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.226571 | | 3 1 | 2 4 | 17 | | 0.928479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135352 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088371 | | 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057438 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.105391 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.097420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4003 % Double Excitation Contribution (+/-): 0.5347 % / 43.0650 % ||T1||/||T2|| : 1.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.658163 | | 3 1 | 2 4 | 17 | | -0.296637 | | 3 1 | 3 4 | 18 | | -0.200179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.263695 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.278221 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.132685 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.281586 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.381429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.150200 Printed all double excitations greater than 0.132060 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= 0.240997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130708 3.556744 2 0.241147 6.561949 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= 0.241147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130708 3.556741 2 0.241147 6.561945 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 -105.118564795851896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5415 % Double Excitation Contribution (+/-): 0.0328 % / 6.4257 % ||T1||/||T2|| : 3.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.903834 | | 3 1 | 2 4 | 17 | | -0.338715 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.177796 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.132172 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0541 % Double Excitation Contribution (+/-): 0.0318 % / 5.9140 % ||T1||/||T2|| : 3.9772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.227413 | | 3 1 | 2 4 | 17 | | 0.928390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.135195 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.088278 | | 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.057404 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.104930 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.096893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193963 Printed all double excitations greater than 0.048768 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130942 3.563112 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130942 3.563108 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 -105.228770016455499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5917 % Double Excitation Contribution (+/-): 0.0327 % / 6.3756 % ||T1||/||T2|| : 3.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904152 | | 3 1 | 2 4 | 17 | | -0.338591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.176906 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.131613 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.074532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.626753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3492608118 9.5038701388 2 0.4246563956 11.5554883381 3 0.5400247030 14.6948196749 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.010451033241964 @@ 4 2 -104.935055449415842 @@ 4 3 -104.819687142070137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4754 % Double Excitation Contribution : 22.5246 % ||T1||/||T2|| : 1.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.879850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322451 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.244303 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.125601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.176040 Printed all double excitations greater than 0.094920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4852 % Double Excitation Contribution : 98.5148 % ||T1||/||T2|| : 0.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.120952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.538901 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457959 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457959 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.309851 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.283989 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.281343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.024374 Printed all double excitations greater than 0.198509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3098 % Double Excitation Contribution : 92.6902 % ||T1||/||T2|| : 0.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.270038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.591876 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.527721 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.230175 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.408075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.054073 Printed all double excitations greater than 0.192551 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= 0.540025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349569 9.512257 2 0.427829 11.641818 3 0.543127 14.779246 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= 0.543127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349559 9.511990 2 0.427720 11.638862 3 0.543022 14.776382 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= 0.543022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349560 9.511999 2 0.427724 11.638963 3 0.543026 14.776480 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.816686194348009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5644 % Double Excitation Contribution : 22.4356 % ||T1||/||T2|| : 1.8594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.880357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322657 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.245012 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.125896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.176141 Printed all double excitations greater than 0.094732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6079 % Double Excitation Contribution : 98.3921 % ||T1||/||T2|| : 0.1278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.125919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.533325 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457665 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457665 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.313615 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.285510 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.284276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.025361 Printed all double excitations greater than 0.198386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4297 % Double Excitation Contribution : 92.5703 % ||T1||/||T2|| : 0.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.272233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.591413 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.522200 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.230410 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.409544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.054515 Printed all double excitations greater than 0.192427 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= 0.427724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349936 9.522252 2 0.431570 11.743613 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= 0.431570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349925 9.521943 2 0.431448 11.740303 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= 0.431448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349925 9.521953 2 0.431452 11.740407 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.928259804417465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6666 % Double Excitation Contribution : 22.3334 % ||T1||/||T2|| : 1.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.880938 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322805 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.245735 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.126246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.176257 Printed all double excitations greater than 0.094516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7537 % Double Excitation Contribution : 98.2463 % ||T1||/||T2|| : 0.1336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.131566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.526707 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.457118 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.457118 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.318078 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.287416 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.287966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.026485 Printed all double excitations greater than 0.198239 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350174 9.528731 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350174 9.528712 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.009538122189568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7359 % Double Excitation Contribution : 22.2641 % ||T1||/||T2|| : 1.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.881331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.322859 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.246084 | | 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.126404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.176336 Printed all double excitations greater than 0.094370 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.574195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3518112103 9.5732700135 2 0.4300032392 11.7009833544 3 0.5273735034 14.3505630231 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.007900634699368 @@ 4 2 -104.929708605783972 @@ 4 3 -104.832338341624393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5258 % Double Excitation Contribution (+/-): 0.0334 % / 6.4408 % ||T1||/||T2|| : 3.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.966720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.185328 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.140694 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.193417 Printed all double excitations greater than 0.050889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1310 % Double Excitation Contribution (+/-): 0.1011 % / 99.7679 % ||T1||/||T2|| : 0.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.022465 | | 2 3 | 2 1 | 15 | | -0.012174 | | 3 2 | 1 1 | 9 | | -0.022465 | | 3 2 | 2 1 | 10 | | 0.012174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.628314 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.498158 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.498158 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.299737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.007239 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5641 % Double Excitation Contribution (+/-): 0.6286 % / 44.8073 % ||T1||/||T2|| : 1.0959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.738506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.147236 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.147236 | | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.188133 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.340532 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.469157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.147735 Printed all double excitations greater than 0.134812 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= 0.527374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351933 9.576592 2 0.431906 11.752753 3 0.528158 14.371914 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= 0.528158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351932 9.576545 2 0.431875 11.751903 3 0.528146 14.371587 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.831565721853934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5506 % Double Excitation Contribution (+/-): 0.0332 % / 6.4163 % ||T1||/||T2|| : 3.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.966849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.184869 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.140424 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193443 Printed all double excitations greater than 0.050791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1328 % Double Excitation Contribution (+/-): 0.1029 % / 99.7642 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.022607 | | 2 3 | 2 1 | 15 | | -0.012286 | | 3 2 | 1 1 | 9 | | -0.022607 | | 3 2 | 2 1 | 10 | | 0.012286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.626165 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.498846 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.498846 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.301726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.007289 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0901 % Double Excitation Contribution (+/-): 0.6358 % / 44.2741 % ||T1||/||T2|| : 1.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.742063 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.186788 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.344929 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.470051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.148445 Printed all double excitations greater than 0.134030 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= 0.431875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352167 9.582965 2 0.435537 11.851574 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= 0.435537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352164 9.582876 2 0.435404 11.847935 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= 0.435404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352164 9.582879 2 0.435408 11.848068 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.924303351397455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5965 % Double Excitation Contribution (+/-): 0.0327 % / 6.3708 % ||T1||/||T2|| : 3.8232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.967087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.183997 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.139920 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193491 Printed all double excitations greater than 0.050610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1355 % Double Excitation Contribution (+/-): 0.1064 % / 99.7582 % ||T1||/||T2|| : 0.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.022809 | | 2 3 | 2 1 | 15 | | -0.012448 | | 3 2 | 1 1 | 9 | | -0.022809 | | 3 2 | 2 1 | 10 | | 0.012448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.622166 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.500032 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.500032 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.305626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.007362 Printed all double excitations greater than 0.199864 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352360 9.588214 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352360 9.588209 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 -105.007351619542263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6355 % Double Excitation Contribution (+/-): 0.0324 % / 6.3321 % ||T1||/||T2|| : 3.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.967289 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.183309 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.139459 | | 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.069526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.193531 Printed all double excitations greater than 0.050456 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.0731455196 Total MP2 energy: -105.3376741481 Total CC2 energy: -105.3527041963 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1494972 | 4.06803 | 32810.847 | 88.52 | | ^1A1 | 2 | 0.1746386 | 4.75216 | 38328.739 | 96.24 | | ^1A1 | 3 | 0.2104488 | 5.72660 | 46188.168 | 91.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0309443 | 0.84204 | 6791.493 | 99.61 | | ^3A1 | 2 | 0.1367606 | 3.72144 | 30015.475 | 98.07 | | ^3A1 | 3 | 0.2047643 | 5.57192 | 44940.572 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1451011 | 3.94840 | 31846.014 | 88.68 | | ^1B1 | 2 | 0.2679580 | 7.29151 | 58809.986 | 91.04 | | ^1B1 | 3 | 0.3957570 | 10.76910 | 86858.623 | 90.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1359606 | 3.69968 | 29839.897 | 97.81 | | ^3B1 | 2 | 0.2474374 | 6.73312 | 54306.240 | 97.92 | | ^3B1 | 3 | 0.3867935 | 10.52519 | 84891.357 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1451011 | 3.94840 | 31846.014 | 88.68 | | ^1B2 | 2 | 0.2679580 | 7.29151 | 58809.986 | 91.04 | | ^1B2 | 3 | 0.3957570 | 10.76910 | 86858.623 | 90.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1359606 | 3.69968 | 29839.897 | 97.81 | | ^3B2 | 2 | 0.2474374 | 6.73312 | 54306.240 | 97.92 | | ^3B2 | 3 | 0.3867935 | 10.52519 | 84891.357 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3632047 | 9.88330 | 79714.221 | 91.37 | | ^1A2 | 2 | 0.6001146 | 16.32995 | 131709.927 | 0.44 | | ^1A2 | 3 | 0.6736541 | 18.33106 | 147849.976 | 86.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3622601 | 9.85760 | 79506.900 | 98.33 | | ^3A2 | 2 | 0.5991272 | 16.30308 | 131493.222 | 0.02 | | ^3A2 | 3 | 0.6722887 | 18.29391 | 147550.314 | 94.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2032069748 2 ^1A1 -105.1780656095 3 ^1A1 -105.1422554144 1 ^3A1 -105.3217598757 2 ^3A1 -105.2159436262 3 ^3A1 -105.1479398817 1 ^1B1 -105.2076030807 2 ^1B1 -105.0847461792 3 ^1B1 -104.9569471851 1 ^3B1 -105.2167436206 2 ^3B1 -105.1052667589 3 ^3B1 -104.9659107090 1 ^1B2 -105.2076030807 2 ^1B2 -105.0847461792 3 ^1B2 -104.9569471851 1 ^3B2 -105.2167436206 2 ^3B2 -105.1052667589 3 ^3B2 -104.9659107090 1 ^1A2 -104.9894994754 2 ^1A2 -104.7525896094 3 ^1A2 -104.6790501333 1 ^3A2 -104.9904441031 2 ^3A2 -104.7535769889 3 ^3A2 -104.6804154947 Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3527041963 Total CCSD energy: -105.3510749300 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1495783 | 4.07023 | 32828.633 | 79.64 | | ^1A1 | 2 | 0.1795855 | 4.88677 | 39414.465 | 90.37 | | ^1A1 | 3 | 0.2051120 | 5.58138 | 45016.874 | 84.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0284509 | 0.77419 | 6244.253 | 99.68 | | ^3A1 | 2 | 0.1393165 | 3.79099 | 30576.431 | 96.62 | | ^3A1 | 3 | 0.1981218 | 5.39117 | 43482.719 | 94.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1418643 | 3.86032 | 31135.610 | 79.73 | | ^1B1 | 2 | 0.2577223 | 7.01298 | 56563.516 | 79.44 | | ^1B1 | 3 | 0.3723355 | 10.13176 | 81718.189 | 55.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1348179 | 3.66858 | 29589.118 | 95.73 | | ^3B1 | 2 | 0.2455578 | 6.68197 | 53893.698 | 95.88 | | ^3B1 | 3 | 0.3377058 | 9.18944 | 74117.861 | 56.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1418643 | 3.86032 | 31135.610 | 79.73 | | ^1B2 | 2 | 0.2577223 | 7.01298 | 56563.516 | 79.44 | | ^1B2 | 3 | 0.3723355 | 10.13176 | 81718.189 | 55.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1348179 | 3.66858 | 29589.118 | 95.73 | | ^3B2 | 2 | 0.2455578 | 6.68197 | 53893.698 | 95.88 | | ^3B2 | 3 | 0.3377058 | 9.18944 | 74117.861 | 56.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3561817 | 9.69220 | 78172.848 | 82.95 | | ^1A2 | 2 | 0.5142010 | 13.99212 | 112854.074 | 3.60 | | ^1A2 | 3 | 0.6267528 | 17.05481 | 137556.342 | 9.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3566208 | 9.70415 | 78269.216 | 95.80 | | ^3A2 | 2 | 0.5300553 | 14.42354 | 116333.692 | 0.37 | | ^3A2 | 3 | 0.5741946 | 15.62463 | 126021.144 | 47.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2014966697 2 ^1A1 -105.1714894115 3 ^1A1 -105.1459629559 1 ^3A1 -105.3226240178 2 ^3A1 -105.2117584601 3 ^3A1 -105.1529530846 1 ^1B1 -105.2092106530 2 ^1B1 -105.0933525868 3 ^1B1 -104.9787394635 1 ^3B1 -105.2162569877 2 ^3B1 -105.1055171718 3 ^3B1 -105.0133691022 1 ^1B2 -105.2092106530 2 ^1B2 -105.0933525868 3 ^1B2 -104.9787394635 1 ^3B2 -105.2162569877 2 ^3B2 -105.1055171718 3 ^3B2 -105.0133691022 1 ^1A2 -104.9948932230 2 ^1A2 -104.8368739285 3 ^1A2 -104.7243221161 1 ^3A2 -104.9944541374 2 ^3A2 -104.8210196218 3 ^3A2 -104.7768803416 Total SCF energy: -105.0731455196 Total RSTAR energy: -105.3510749300 Total CC3 energy: -105.3597118450 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1436194 | 3.90808 | 31520.815 | 72.76 | | ^1A1 | 2 | 0.1674995 | 4.55789 | 36761.888 | 90.22 | | ^1A1 | 3 | 0.1977465 | 5.38096 | 43400.343 | 77.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0316456 | 0.86112 | 6945.399 | 99.63 | | ^3A1 | 2 | 0.1365889 | 3.71677 | 29977.791 | 94.92 | | ^3A1 | 3 | 0.1928751 | 5.24840 | 42331.195 | 91.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1357495 | 3.69393 | 29793.572 | 73.15 | | ^1B1 | 2 | 0.2507854 | 6.82422 | 55041.024 | 72.77 | | ^1B1 | 3 | 0.3388435 | 9.22040 | 74367.557 | 33.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1309418 | 3.56311 | 28738.409 | 93.59 | | ^3B1 | 2 | 0.2411470 | 6.56195 | 52925.659 | 94.05 | | ^3B1 | 3 | 0.2945424 | 8.01491 | 64644.578 | 56.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1357495 | 3.69393 | 29793.572 | 73.15 | | ^1B2 | 2 | 0.2507854 | 6.82422 | 55041.024 | 72.77 | | ^1B2 | 3 | 0.3388435 | 9.22040 | 74367.557 | 33.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1309418 | 3.56311 | 28738.409 | 93.59 | | ^3B2 | 2 | 0.2411470 | 6.56195 | 52925.659 | 94.05 | | ^3B2 | 3 | 0.2945424 | 8.01491 | 64644.578 | 56.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3501737 | 9.52871 | 76854.248 | 77.74 | | ^1A2 | 2 | 0.4314520 | 11.74041 | 94692.777 | 1.75 | | ^1A2 | 3 | 0.5430257 | 14.77648 | 119180.353 | 7.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3523602 | 9.58821 | 77334.130 | 93.64 | | ^3A2 | 2 | 0.4354085 | 11.84807 | 95561.118 | 0.14 | | ^3A2 | 3 | 0.5281461 | 14.37159 | 115914.675 | 55.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2160924440 2 ^1A1 -105.1922123557 3 ^1A1 -105.1619653318 1 ^3A1 -105.3280662782 2 ^3A1 -105.2231229760 3 ^3A1 -105.1668367293 1 ^1B1 -105.2239623436 2 ^1B1 -105.1089264828 3 ^1B1 -105.0208683224 1 ^3B1 -105.2287700165 2 ^3B1 -105.1185647959 3 ^3B1 -105.0651694713 1 ^1B2 -105.2239623436 2 ^1B2 -105.1089264828 3 ^1B2 -105.0208683224 1 ^3B2 -105.2287700165 2 ^3B2 -105.1185647959 3 ^3B2 -105.0651694713 1 ^1A2 -105.0095381222 2 ^1A2 -104.9282598044 3 ^1A2 -104.8166861943 1 ^3A2 -105.0073516195 2 ^3A2 -104.9243033514 3 ^3A2 -104.8315657219 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1161.580 163.281 Date and time (Linux) : Wed Oct 9 16:38:45 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 22 seconds Total wall time used in DALTON: 2 minutes 43 seconds Date and time (Linux) : Wed Oct 9 16:38:45 2019 Host name : nazare062.cluster