************************************************************************ *************** 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 16:34:16 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.32363627 Isotope 1 3 : 0.00000000 0.00000000 -0.87636373 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 -0.8763637289 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.066131 0.000000 1.000000 0.000000 IC 2.066131 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 244601.66 MHz ( 8.159033 cm-1) @ Nuclear repulsion energy : 22.500000000000 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 0.28363525 0.72092886 2.40475982 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.394731 -3.158043 -1.247899 -0.404883 -0.177688 -0.105956 Huckel EWMO eigenvalues for symmetry : 2 -0.747648 -0.112352 Huckel EWMO eigenvalues for symmetry : 3 -0.747648 -0.112352 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:34:16 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -103.744242075 3.11D+00 -1.04D+02 4 1 1 0 Virial theorem: -V/T = 1.897490 @ MULPOP Li 0.47; F -0.47; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.285707606 1.20D+00 -5.41D-01 4 1 1 0 Virial theorem: -V/T = 1.943534 @ MULPOP Li 0.02; F -0.02; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.420937794 4.55D-01 -1.35D-01 4 1 1 0 Virial theorem: -V/T = 1.943794 @ MULPOP Li -0.06; F 0.06; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.523201771 8.04D-01 -1.02D-01 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.971398 @ MULPOP Li -0.42; F 0.42; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -104.645096864 4.49D-01 -1.22D-01 4 1 1 0 Virial theorem: -V/T = 1.963567 @ MULPOP Li -0.48; F 0.48; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -104.673993981 3.22D-01 -2.89D-02 4 1 1 0 Virial theorem: -V/T = 1.974411 @ MULPOP Li -0.58; F 0.58; 6 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 7 -104.713470871 2.09D-01 -3.95D-02 4 1 1 0 Virial theorem: -V/T = 1.969334 @ MULPOP Li -0.58; F 0.58; 7 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 8 -104.728491684 2.27D-01 -1.50D-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 = 1.966159 @ MULPOP Li -0.55; F 0.55; 8 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 9 -104.730959717 1.52D-01 -2.47D-03 4 1 1 0 Virial theorem: -V/T = 1.966646 @ MULPOP Li -0.55; F 0.55; 9 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 10 -104.732750781 2.72D-02 -1.79D-03 4 1 1 0 Virial theorem: -V/T = 1.968535 @ MULPOP Li -0.56; F 0.56; 10 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 11 -104.732806850 7.20D-03 -5.61D-05 4 1 1 0 Virial theorem: -V/T = 1.967744 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 12 -104.732813234 1.39D-03 -6.38D-06 4 1 1 0 Virial theorem: -V/T = 1.967922 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 13 -104.732813850 7.88D-04 -6.16D-07 4 1 1 0 Virial theorem: -V/T = 1.967899 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 14 -104.732813905 1.43D-04 -5.48D-08 4 1 1 0 Virial theorem: -V/T = 1.967903 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 15 -104.732813907 2.22D-05 -1.47D-09 4 1 1 0 Virial theorem: -V/T = 1.967905 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 16 -104.732813907 1.90D-06 -3.83D-11 4 1 1 0 Virial theorem: -V/T = 1.967905 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 17 -104.732813907 3.20D-07 -2.84D-13 4 1 1 0 @ *** DIIS converged in 17 iterations ! @ Converged SCF energy, gradient: -104.732813906701 3.20D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.99338578 -3.85144523 -1.77124613 -0.24711381 0.02205656 0.09907234 0.16893858 0.26676040 0.32627667 0.47176789 0.61874109 1.56699726 2.24354266 3.39288458 4.76055198 7.57499945 2 B1 -1.32549680 0.03820628 0.18086421 0.33671370 1.30219556 3.15076499 3 B2 -1.32549680 0.03820628 0.18086421 0.33671370 1.30219556 3.15076499 4 A2 0.32627667 3.39288458 E(LUMO) : 0.02205656 au (symmetry 1) - E(HOMO) : -0.24711381 au (symmetry 1) ------------------------------------------ gap : 0.26917037 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.047 0.011 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.732813906701 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -127.232813906701 @ Final gradient norm: 0.000000319917 Date and time (Linux) : Wed Oct 9 16:34:16 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0024 -0.8955 0.4017 0.4181 0.0950 -0.3302 -0.2140 2 Li :s -0.0066 -0.1310 0.0164 0.9545 0.5242 -0.6536 0.7035 3 Li :s 0.0004 0.0169 0.0029 0.2799 -0.7690 1.4583 -0.8398 4 Li :pz -0.0000 -0.0168 -0.0140 -0.3208 -0.1367 0.6595 0.7788 5 Li :pz 0.0000 0.0127 0.0067 0.1588 -0.8181 -0.7833 -0.2337 6 Li :dxx 0.0013 0.0210 -0.0082 -0.0860 0.0308 -0.0867 0.2037 7 Li :dyy 0.0013 0.0210 -0.0082 -0.0860 0.0308 -0.0867 0.2037 8 Li :dzz 0.0015 0.0392 0.0005 -0.0630 -0.0302 -0.1197 -0.0329 9 F :s -1.0011 -0.0093 -0.0352 -0.0688 -0.0027 0.0491 0.0311 10 F :s -0.0072 -0.4787 -1.0257 -0.4670 0.0520 0.2377 0.1336 11 F :s 0.0053 0.3802 0.0569 0.2522 0.1473 -0.4762 -0.2972 12 F :pz 0.0059 0.3188 -0.3530 0.3682 0.0320 -0.3132 -0.6964 13 F :pz -0.0048 -0.2507 0.0728 -0.2549 -0.0878 0.2026 -0.1015 14 F :dxx 0.0008 0.0032 -0.0130 -0.0101 0.0008 0.0133 0.0223 15 F :dyy 0.0008 0.0032 -0.0130 -0.0101 0.0008 0.0133 0.0223 16 F :dzz 0.0005 -0.0336 0.0116 -0.0175 -0.0058 0.0072 -0.0072 Orbital 8 9 10 11 12 13 14 1 Li :s 0.6047 -0.0000 -0.6177 1.1925 -0.9384 2.7377 -0.0000 2 Li :s 0.5856 -0.0000 0.1790 3.8421 -2.3902 6.7116 -0.0000 3 Li :s -0.7550 0.0000 0.0272 0.3266 -0.1309 -0.4805 0.0000 4 Li :pz 1.1576 -0.0000 -0.2104 0.8061 0.7564 0.6698 0.0000 5 Li :pz -0.6521 0.0000 0.1873 -0.3238 -0.2158 -0.2589 -0.0000 6 Li :dxx -0.0942 -0.4987 -0.2383 -1.1321 0.5407 -1.3232 0.0539 7 Li :dyy -0.0942 0.4987 -0.2383 -1.1321 0.5407 -1.3232 -0.0539 8 Li :dzz 0.5616 -0.0000 0.4459 -0.8803 0.9533 -1.3644 0.0000 9 F :s -0.0487 -0.0000 0.1244 -0.0676 0.2457 0.7228 0.0000 10 F :s -0.4752 -0.0000 0.6902 -0.4160 1.1163 2.7178 0.0000 11 F :s -0.3776 0.0000 -0.5688 -0.3563 -1.3735 -5.1404 -0.0000 12 F :pz 0.3079 -0.0000 -0.9039 0.2766 1.1584 -0.2966 0.0000 13 F :pz -0.3393 0.0000 0.0180 -0.5645 -2.1479 1.0207 -0.0000 14 F :dxx -0.0150 -0.0134 0.0377 0.0004 0.0784 0.0264 -0.5015 15 F :dyy -0.0150 0.0134 0.0377 0.0004 0.0784 0.0264 0.5015 16 F :dzz 0.0150 -0.0000 0.0038 -0.0228 0.0067 0.2839 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.0009 -0.0875 1.5115 0.2354 -0.9414 0.1403 2 Li :px 0.0027 -0.9497 -0.9404 -0.1287 0.3354 -0.0771 3 Li :dxz 0.0272 -0.0433 0.0945 1.0997 -0.4206 -0.0610 4 F :px -1.0991 0.1237 -0.3024 -0.1036 -1.2648 0.1243 5 F :px 0.1225 -0.0087 -0.2207 -0.2718 2.2153 -0.1190 6 F :dxz 0.0625 -0.0053 0.0103 0.0337 0.0203 1.0022 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.0009 -0.0875 1.5115 0.2354 -0.9414 0.1403 2 Li :py 0.0027 -0.9497 -0.9404 -0.1287 0.3354 -0.0771 3 Li :dyz 0.0272 -0.0433 0.0945 1.0997 -0.4206 -0.0610 4 F :py -1.0991 0.1237 -0.3024 -0.1036 -1.2648 0.1243 5 F :py 0.1225 -0.0087 -0.2207 -0.2718 2.2153 -0.1190 6 F :dyz 0.0625 -0.0053 0.0103 0.0337 0.0203 1.0022 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9975 -0.1078 2 F :dxy -0.0267 1.0029 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:34:16 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -104.9235931651308391 Iter. 1: Coupled cluster CC2 energy : -104.9235845047849125 Iter. 2: Coupled cluster CC2 energy : -104.9291945383663318 Iter. 3: Coupled cluster CC2 energy : -104.9337754851876809 Iter. 4: Coupled cluster CC2 energy : -104.9386501786377295 Iter. 5: Coupled cluster CC2 energy : -104.9384109514505212 Iter. 6: Coupled cluster CC2 energy : -104.9384089877337516 Iter. 7: Coupled cluster CC2 energy : -104.9385260063751701 Iter. 8: Coupled cluster CC2 energy : -104.9385144936058936 Iter. 9: Coupled cluster CC2 energy : -104.9385133095179157 Iter. 10: Coupled cluster CC2 energy : -104.9385142314363009 Iter. 11: Coupled cluster CC2 energy : -104.9385145575654548 Iter. 12: Coupled cluster CC2 energy : -104.9385151956877564 Iter. 13: Coupled cluster CC2 energy : -104.9385156044498615 Iter. 14: Coupled cluster CC2 energy : -104.9385158625199352 Iter. 15: Coupled cluster CC2 energy : -104.9385159261683640 Iter. 16: Coupled cluster CC2 energy : -104.9385159319529492 CC2 energy converged to within 0.10D-07 is -104.938515931953 Final 2-norm of the CC vector function: 4.24967869D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.7328139067 Total MP2 energy: -104.9235931651 Total CC2 energy: -104.9385159320 +--------------------------------------------+ ! 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 0.1050656610 2.8589820695 2 0.1469964812 3.9999777270 3 0.2252774811 6.1301120920 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.833450270925240 @@ 1 2 -104.791519450768547 @@ 1 3 -104.713238450855229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8844 % Double Excitation Contribution : 8.1156 % ||T1||/||T2|| : 3.3648 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 | | 0.287922 | | 1 1 | 3 4 | 39 | | 0.825776 | | 1 1 | 4 4 | 40 | | -0.231320 | | 1 1 | 6 4 | 42 | | 0.255116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.074427 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.076344 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.156086 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.095229 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.098547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1090 % Double Excitation Contribution : 3.8910 % ||T1||/||T2|| : 4.9699 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 | | 0.970069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.121830 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.106441 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.048478 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.046347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7068 % Double Excitation Contribution : 2.2932 % ||T1||/||T2|| : 6.5274 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 | | 0.944193 | | 1 1 | 3 4 | 39 | | -0.280038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.038205 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.100816 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.037775 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.048973 | | 1 1 1 1 | 7 2 4 4 | 43 38 | 941 | 0.031313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030287 -------------------------- 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 0.0774077532 2.1063721138 2 0.1147517225 3.1225532109 3 0.2054172703 5.5896882661 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.861108178729197 @@ 1 2 -104.823764209409305 @@ 1 3 -104.733098661631232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.1752 % / 0.3607 % ||T1||/||T2|| : 13.6232 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 | | 0.413603 | | 1 1 | 3 4 | 39 | | 0.834750 | | 1 1 | 4 4 | 40 | | -0.240161 | | 1 1 | 6 4 | 42 | | 0.249826 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 6 1 4 | 52 42 | (-) 1368 | -0.016237 | | 3 1 3 1 | 4 6 1 4 | 57 42 | (-) 1638 | -0.016237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6641 % Double Excitation Contribution (+/-): 0.0363 % / 0.2995 % ||T1||/||T2|| : 17.2253 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 | | 0.959450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.033939 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.019639 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.013788 | | 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.017347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4778 % Double Excitation Contribution (+/-): 0.0315 % / 0.4907 % ||T1||/||T2|| : 13.8026 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 | | 0.874259 | | 1 1 | 3 4 | 39 | | -0.444392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.039378 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.029653 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.015793 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.020281 | | 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.027149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 ******************************************************************************* -------------------------- 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 0.1561194253 4.2482256643 2 0.2724612116 7.4140467113 3 0.3873925539 10.5414876242 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.782396506658614 @@ 2 2 -104.666054720347461 @@ 2 3 -104.551123378056317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5494 % Double Excitation Contribution : 4.4506 % ||T1||/||T2|| : 4.6335 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 | | 0.962299 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.102355 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.125529 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.071542 | | 1 1 2 1 | 9 3 1 3 | 29 27 | 913 | 0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5365 % Double Excitation Contribution : 3.4635 % ||T1||/||T2|| : 5.2794 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 | | 0.967937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.044524 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.088193 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.046147 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.039488 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.064603 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.066234 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | 0.046147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7243 % Double Excitation Contribution : 5.2757 % ||T1||/||T2|| : 4.2373 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 | | 0.971420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.108775 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | -0.055035 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.047163 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.130960 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.047007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045938 ******************************************************************************* -------------------------- 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 0.1174861357 3.1969603766 2 0.2346655226 6.3855736956 3 0.3607949653 9.8177304212 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.821029796298433 @@ 2 2 -104.703850409377793 @@ 2 3 -104.577720966673382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6196 % Double Excitation Contribution (+/-): 0.0303 % / 0.3501 % ||T1||/||T2|| : 16.1829 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 | | 0.880003 | | 2 1 | 2 4 | 17 | | -0.463350 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.030980 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.030493 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.013472 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.014340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199619 Printed all double excitations greater than 0.012335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3634 % Double Excitation Contribution (+/-): 0.0286 % / 0.6080 % ||T1||/||T2|| : 12.4932 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 | | 0.461542 | | 2 1 | 2 4 | 17 | | 0.864926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.030572 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.033867 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.028714 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.030851 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.025969 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.016507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6328 % Double Excitation Contribution (+/-): 0.0310 % / 0.3362 % ||T1||/||T2|| : 16.4732 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 | | -0.980710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.012357 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.028285 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.026944 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.019600 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.012172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012119 ******************************************************************************* -------------------------- 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 0.1561194253 4.2482256643 2 0.2724612116 7.4140467113 3 0.3873925539 10.5414876242 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.782396506658614 @@ 3 2 -104.666054720347461 @@ 3 3 -104.551123378056317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5494 % Double Excitation Contribution : 4.4506 % ||T1||/||T2|| : 4.6335 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 | | 0.962299 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.102355 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.125529 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.071542 | | 1 1 3 1 | 7 3 1 3 | 29 27 | 913 | 0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5365 % Double Excitation Contribution : 3.4635 % ||T1||/||T2|| : 5.2794 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 | | 0.967937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.044524 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.088193 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.046147 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.039488 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.064603 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.066234 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | 0.046147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7243 % Double Excitation Contribution : 5.2757 % ||T1||/||T2|| : 4.2373 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 | | 0.971420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.108775 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | -0.055035 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.047163 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.130960 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.047007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045938 ******************************************************************************* -------------------------- 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 0.1174861357 3.1969603766 2 0.2346655226 6.3855736956 3 0.3607949653 9.8177304212 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.821029796298433 @@ 3 2 -104.703850409377779 @@ 3 3 -104.577720966673397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6196 % Double Excitation Contribution (+/-): 0.0303 % / 0.3501 % ||T1||/||T2|| : 16.1829 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 | | 0.880003 | | 3 1 | 2 4 | 17 | | -0.463350 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.030980 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.030493 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.013472 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.014340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199619 Printed all double excitations greater than 0.012335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3634 % Double Excitation Contribution (+/-): 0.0286 % / 0.6080 % ||T1||/||T2|| : 12.4932 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 | | 0.461542 | | 3 1 | 2 4 | 17 | | 0.864926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.030572 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.033867 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.028714 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.030851 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.025969 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.016507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6328 % Double Excitation Contribution (+/-): 0.0310 % / 0.3362 % ||T1||/||T2|| : 16.4732 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 | | -0.980710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.012357 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.028285 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.026944 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.019600 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.012172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012119 ******************************************************************************* -------------------------- 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.544 Start vector guessed from diagonal ... selected element no. 7 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 0.3594250732 9.7804537618 2 0.5733434395 15.6014686154 3 0.7132801121 19.4093391786 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.579090858744365 @@ 4 2 -104.365172492491851 @@ 4 3 -104.225235819892958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5100 % Double Excitation Contribution : 5.4900 % ||T1||/||T2|| : 4.1491 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 | | 0.972078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.108852 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.084861 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.084861 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.098529 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.061572 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.089120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3149 % Double Excitation Contribution : 98.6851 % ||T1||/||T2|| : 0.1154 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 | | -0.114065 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.992264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.022934 Printed all double excitations greater than 0.198681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0500 % Double Excitation Contribution : 99.9500 % ||T1||/||T2|| : 0.0224 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 | | -0.015063 | | 2 3 | 2 1 | 15 | | -0.004775 | | 3 2 | 1 1 | 9 | | 0.015068 | | 3 2 | 2 1 | 10 | | 0.004772 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.706917 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.706914 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004472 Printed all double excitations greater than 0.199950 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433992534 9.3443690203 2 0.5706290495 15.5276063069 3 0.7132782188 19.4092876614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.595116678601997 @@ 4 2 -104.367886882468440 @@ 4 3 -104.225237713115760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7421 % Double Excitation Contribution (+/-): 0.0242 % / 0.2337 % ||T1||/||T2|| : 19.6647 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 | | 0.998575 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.022989 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.025822 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.018647 | | 3 1 2 1 | 5 10 1 2 | 13 22 | (-) 1547 | -0.010400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199742 Printed all double excitations greater than 0.010157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0547 % Double Excitation Contribution (+/-): 0.0006 % / 99.9447 % ||T1||/||T2|| : 0.0234 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 | | 0.016442 | | 3 2 | 1 1 | 9 | | -0.016443 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999719 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004680 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2636 % Double Excitation Contribution (+/-): 0.0032 % / 99.7332 % ||T1||/||T2|| : 0.0514 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 | | -0.046281 | | 3 2 | 2 1 | 10 | | -0.020348 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.998639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010269 Printed all double excitations greater than 0.199736 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 : -104.9385159319529492 Iter. 1: Coupled cluster CCSD energy : -104.9454806596317979 Iter. 2: Coupled cluster CCSD energy : -104.9488347332879812 Iter. 3: Coupled cluster CCSD energy : -104.9498448777773945 Iter. 4: Coupled cluster CCSD energy : -104.9491220988539339 Iter. 5: Coupled cluster CCSD energy : -104.9486749044906873 Iter. 6: Coupled cluster CCSD energy : -104.9485132408121189 Iter. 7: Coupled cluster CCSD energy : -104.9484692630124556 Iter. 8: Coupled cluster CCSD energy : -104.9484621638500386 Iter. 9: Coupled cluster CCSD energy : -104.9484629029289096 Iter. 10: Coupled cluster CCSD energy : -104.9484626933837745 Iter. 11: Coupled cluster CCSD energy : -104.9484629678773473 Iter. 12: Coupled cluster CCSD energy : -104.9484628333819103 Iter. 13: Coupled cluster CCSD energy : -104.9484627952132030 Iter. 14: Coupled cluster CCSD energy : -104.9484626365088218 Iter. 15: Coupled cluster CCSD energy : -104.9484625654564667 Iter. 16: Coupled cluster CCSD energy : -104.9484625745401587 CCSD energy converged to within 0.10D-07 is -104.948462574540 Final 2-norm of the CC vector function: 1.87714036D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9385159320 Total CCSD energy: -104.9484625745 +--------------------------------------------+ ! 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 0.1123702606 3.0577503337 2 0.1419468609 3.8625705696 3 0.2207814458 6.0077687469 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.836092313987720 @@ 1 2 -104.806515713629324 @@ 1 3 -104.727681128783658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7172 % Double Excitation Contribution : 8.2828 % ||T1||/||T2|| : 3.3276 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 | | 0.281049 | | 1 1 | 3 4 | 39 | | 0.830111 | | 1 1 | 4 4 | 40 | | -0.232588 | | 1 1 | 6 4 | 42 | | 0.238586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.090752 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.069594 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.066243 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.134438 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.079377 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.079831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0899 % Double Excitation Contribution : 6.9101 % ||T1||/||T2|| : 3.6704 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 | | 0.950420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.151094 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.153400 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.081722 | | 1 1 1 1 | 7 1 4 4 | 43 37 | 940 | 0.056187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.192966 Printed all double excitations greater than 0.052574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1464 % Double Excitation Contribution : 5.8536 % ||T1||/||T2|| : 4.0104 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 | | 0.926676 | | 1 1 | 3 4 | 39 | | -0.274143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.053608 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.158256 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.085480 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.050635 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.064022 | | 1 1 1 1 | 7 2 4 4 | 43 38 | 941 | 0.058208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.194058 Printed all double excitations greater than 0.048388 -------------------------- 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 0.0732391206 1.9929378494 2 0.1146496856 3.1197766455 3 0.2038479272 5.5469842685 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.875223453956536 @@ 1 2 -104.833812888898791 @@ 1 3 -104.744614647301887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9470 % Double Excitation Contribution (+/-): 0.2007 % / 0.8523 % ||T1||/||T2|| : 9.6935 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 | | 0.406466 | | 1 1 | 3 4 | 39 | | 0.831160 | | 1 1 | 4 4 | 40 | | -0.245769 | | 1 1 | 6 4 | 42 | | 0.262900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.040101 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.034514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3881 % Double Excitation Contribution (+/-): 0.0325 % / 0.5794 % ||T1||/||T2|| : 12.7450 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 | | 0.959103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.047220 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.030911 | | 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.022514 | | 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.017501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.0211 % / 1.1623 % ||T1||/||T2|| : 9.1380 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 | | 0.875878 | | 1 1 | 3 4 | 39 | | -0.436478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.059522 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.061316 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.021880 | | 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.036082 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | 0.022022 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | 0.022022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 ******************************************************************************* -------------------------- 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 0.1505272979 4.0960561385 2 0.2660678311 7.2400739787 3 0.3146297804 8.5615118393 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.797935276594330 @@ 2 2 -104.682394743413369 @@ 2 3 -104.633832794105345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5513 % Double Excitation Contribution : 9.4487 % ||T1||/||T2|| : 3.0957 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 | | 0.933458 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.129531 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.178468 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.148218 | | 1 1 2 1 | 9 3 1 3 | 29 27 | 913 | 0.063815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4983 % Double Excitation Contribution : 9.5017 % ||T1||/||T2|| : 3.0862 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 | | 0.931053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.181332 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.066884 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.099751 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.084135 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.096936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190261 Printed all double excitations greater than 0.061650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3462 % Double Excitation Contribution : 95.6538 % ||T1||/||T2|| : 0.2132 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 | | 0.136282 | | 2 1 | 2 4 | 17 | | -0.137300 | | 2 1 | 3 4 | 18 | | -0.076028 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.219832 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.792618 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.296248 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.280775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.041695 Printed all double excitations greater than 0.195605 ******************************************************************************* -------------------------- 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 0.1163859911 3.1670239192 2 0.2300615963 6.2602944886 3 0.2987998457 8.1307574044 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.832076583485488 @@ 2 2 -104.718400978250514 @@ 2 3 -104.649662728798631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.0255 % / 0.7254 % ||T1||/||T2|| : 11.4968 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 | | 0.876425 | | 2 1 | 2 4 | 17 | | -0.466704 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.046534 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.044536 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.018937 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.020774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3129 % Double Excitation Contribution (+/-): 0.0181 % / 2.6690 % ||T1||/||T2|| : 6.0179 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 | | 0.440560 | | 2 1 | 2 4 | 17 | | 0.866485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052962 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.043997 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.065371 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.110011 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.035083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9796 % Double Excitation Contribution (+/-): 0.1760 % / 80.8444 % ||T1||/||T2|| : 0.4840 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 | | 0.288892 | | 2 1 | 2 4 | 17 | | 0.226967 | | 2 1 | 3 4 | 18 | | -0.231398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.279037 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.252122 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.714019 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.239904 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.202719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.087131 Printed all double excitations greater than 0.180023 ******************************************************************************* -------------------------- 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 0.1505272979 4.0960561385 2 0.2660678311 7.2400739787 3 0.3146297804 8.5615118393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.797935276594330 @@ 3 2 -104.682394743413383 @@ 3 3 -104.633832794105345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5513 % Double Excitation Contribution : 9.4487 % ||T1||/||T2|| : 3.0957 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 | | 0.933458 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.129531 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.178468 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.148218 | | 1 1 3 1 | 7 3 1 3 | 29 27 | 913 | 0.063815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4983 % Double Excitation Contribution : 9.5017 % ||T1||/||T2|| : 3.0862 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 | | 0.931053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.181332 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.066884 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.099751 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.084135 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.096936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190261 Printed all double excitations greater than 0.061650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3462 % Double Excitation Contribution : 95.6538 % ||T1||/||T2|| : 0.2132 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 | | 0.136282 | | 3 1 | 2 4 | 17 | | -0.137300 | | 3 1 | 3 4 | 18 | | -0.076028 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.219832 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.792618 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.296248 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.280775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.041695 Printed all double excitations greater than 0.195605 ******************************************************************************* -------------------------- 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 0.1163859911 3.1670239192 2 0.2300615963 6.2602944886 3 0.2987998457 8.1307574044 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.832076583485488 @@ 3 2 -104.718400978250529 @@ 3 3 -104.649662728798631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.0255 % / 0.7254 % ||T1||/||T2|| : 11.4968 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 | | 0.876425 | | 3 1 | 2 4 | 17 | | -0.466704 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.046534 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.044536 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.018937 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.020774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3129 % Double Excitation Contribution (+/-): 0.0181 % / 2.6690 % ||T1||/||T2|| : 6.0179 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 | | 0.440560 | | 3 1 | 2 4 | 17 | | 0.866485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052962 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.043997 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.065371 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.110011 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.035083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9796 % Double Excitation Contribution (+/-): 0.1760 % / 80.8444 % ||T1||/||T2|| : 0.4840 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 | | 0.288892 | | 3 1 | 2 4 | 17 | | 0.226967 | | 3 1 | 3 4 | 18 | | -0.231398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.279037 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.252122 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.714019 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.239904 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.202719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.087131 Printed all double excitations greater than 0.180023 ******************************************************************************* -------------------------- 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 0.3133567736 8.5268715617 2 0.3983687254 10.8401644448 3 0.4471807010 12.1684058659 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.635105800924052 @@ 4 2 -104.550093849113722 @@ 4 3 -104.501281873550468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.2849 % Double Excitation Contribution : 48.7151 % ||T1||/||T2|| : 1.0260 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 | | 0.716064 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.390153 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.340630 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.340630 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.270229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.143227 Printed all double excitations greater than 0.139592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2330 % Double Excitation Contribution : 65.7670 % ||T1||/||T2|| : 0.7215 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 | | -0.584884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.559664 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.295897 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.295897 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.206437 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.301837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.117018 Printed all double excitations greater than 0.162194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0088 % Double Excitation Contribution : 99.9912 % ||T1||/||T2|| : 0.0094 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 | | -0.006076 | | 2 3 | 2 1 | 15 | | -0.002357 | | 3 2 | 1 1 | 9 | | 0.006076 | | 3 2 | 2 1 | 10 | | 0.002357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.675287 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.204084 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.675287 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.204084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 ******************************************************************************* -------------------------- 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 0.3419373127 9.3045875924 2 0.3456613349 9.4059233904 3 0.4511273361 12.2757992695 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.606525261810305 @@ 4 2 -104.602801239644393 @@ 4 3 -104.497335238467869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1364 % Double Excitation Contribution (+/-): 0.0213 % / 0.8422 % ||T1||/||T2|| : 10.7144 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 | | 0.995536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.050499 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.050812 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.039001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0510 % Double Excitation Contribution (+/-): 0.1031 % / 99.8459 % ||T1||/||T2|| : 0.0226 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 | | 0.013339 | | 2 3 | 2 1 | 15 | | -0.008710 | | 3 2 | 1 1 | 9 | | -0.013343 | | 3 2 | 2 1 | 10 | | 0.008700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.654873 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.479778 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.479777 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.262604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.004518 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9420 % Double Excitation Contribution (+/-): 0.0742 % / 98.9838 % ||T1||/||T2|| : 0.0975 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 | | 0.095247 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.664791 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.200303 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.664786 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.200330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.019412 Printed all double excitations greater than 0.199056 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 : -104.9484625745401587 Iter. 1: Coupled cluster CC3 energy : -104.9525012860722057 Iter. 2: Coupled cluster CC3 energy : -104.9521031658714776 Iter. 3: Coupled cluster CC3 energy : -104.9525346467428335 Iter. 4: Coupled cluster CC3 energy : -104.9526178850303069 Iter. 5: Coupled cluster CC3 energy : -104.9525967481545194 Iter. 6: Coupled cluster CC3 energy : -104.9525995734852728 Iter. 7: Coupled cluster CC3 energy : -104.9526039467613430 Iter. 8: Coupled cluster CC3 energy : -104.9526074579900126 Iter. 9: Coupled cluster CC3 energy : -104.9526074440576906 Iter. 10: Coupled cluster CC3 energy : -104.9526086666492688 Iter. 11: Coupled cluster CC3 energy : -104.9526096406001443 Iter. 12: Coupled cluster CC3 energy : -104.9526100432827320 Iter. 13: Coupled cluster CC3 energy : -104.9526101159563467 Iter. 14: Coupled cluster CC3 energy : -104.9526101540307081 Iter. 15: Coupled cluster CC3 energy : -104.9526101660534749 Iter. 16: Coupled cluster CC3 energy : -104.9526101652159298 CC3 energy converged to within 0.10D-07 is -104.952610165216 Final 2-norm of the CC vector function: 3.53298304D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9484625745 Total CC3 energy: -104.9526101652 +--------------------------------------------+ ! 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= 0.220781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1116204824 3.0373478322 2 0.1389904972 3.7821238216 3 0.2121387472 5.7725889559 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.840989682818346 @@ 1 2 -104.813619667989101 @@ 1 3 -104.740471418016980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2052 % Double Excitation Contribution : 13.7948 % ||T1||/||T2|| : 2.4998 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 | | 0.273363 | | 1 1 | 3 4 | 39 | | 0.817108 | | 1 1 | 4 4 | 40 | | -0.218869 | | 1 1 | 6 4 | 42 | | 0.245355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.138028 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.075226 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.092181 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100855 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.175714 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092458 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.094091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185693 Printed all double excitations greater than 0.074283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9867 % Double Excitation Contribution : 9.0133 % ||T1||/||T2|| : 3.1772 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 | | 0.943082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157526 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.177469 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.126804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6036 % Double Excitation Contribution : 12.3964 % ||T1||/||T2|| : 2.6584 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 | | 0.897786 | | 1 1 | 3 4 | 39 | | -0.250776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.199063 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.197201 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.090092 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.118002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.187194 Printed all double excitations greater than 0.070417 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= 0.212139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111628 3.037562 2 0.139003 3.782455 3 0.212174 5.773550 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.740436099016335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2258 % Double Excitation Contribution : 13.7742 % ||T1||/||T2|| : 2.5020 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 | | 0.273420 | | 1 1 | 3 4 | 39 | | 0.817176 | | 1 1 | 4 4 | 40 | | -0.218930 | | 1 1 | 6 4 | 42 | | 0.245329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.137897 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.075090 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.092088 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100755 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.175573 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092410 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.094035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185716 Printed all double excitations greater than 0.074227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9865 % Double Excitation Contribution : 9.0135 % ||T1||/||T2|| : 3.1772 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 | | 0.943079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157528 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.177473 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.126811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6209 % Double Excitation Contribution : 12.3791 % ||T1||/||T2|| : 2.6605 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 | | 0.897869 | | 1 1 | 3 4 | 39 | | -0.250808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.199010 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.196996 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.089970 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.117834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.187212 Printed all double excitations greater than 0.070368 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= 0.139003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111683 3.039039 2 0.139147 3.786385 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= 0.139147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111682 3.039026 2 0.139147 3.786380 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.813463269235143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4170 % Double Excitation Contribution : 13.5830 % ||T1||/||T2|| : 2.5223 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 | | 0.273726 | | 1 1 | 3 4 | 39 | | 0.817907 | | 1 1 | 4 4 | 40 | | -0.219400 | | 1 1 | 6 4 | 42 | | 0.245116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.136435 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.091478 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099652 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.174482 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092168 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.093838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185921 Printed all double excitations greater than 0.073710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0497 % Double Excitation Contribution : 8.9503 % ||T1||/||T2|| : 3.1895 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 | | 0.943357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157255 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.176941 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.125656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190840 Printed all double excitations greater than 0.059834 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111703 3.039591 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.840907230309469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4847 % Double Excitation Contribution : 13.5153 % ||T1||/||T2|| : 2.5296 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 | | 0.273958 | | 1 1 | 3 4 | 39 | | 0.818183 | | 1 1 | 4 4 | 40 | | -0.219476 | | 1 1 | 6 4 | 42 | | 0.245050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.135977 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.091219 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099262 | | 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.174127 | | 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092061 | | 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.093781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.185994 Printed all double excitations greater than 0.073526 -------------------------- 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= 0.203848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0739237389 2.0115672607 2 0.1147051843 3.1212868420 3 0.1999640059 5.4412973930 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.878686426342028 @@ 1 2 -104.837904980872963 @@ 1 3 -104.752646159304959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6446 % Double Excitation Contribution (+/-): 0.2103 % / 1.1451 % ||T1||/||T2|| : 8.5311 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 | | 0.401588 | | 1 1 | 3 4 | 39 | | 0.823657 | | 1 1 | 4 4 | 40 | | -0.256326 | | 1 1 | 6 4 | 42 | | 0.273196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023478 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054659 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1348 % Double Excitation Contribution (+/-): 0.0329 % / 0.8323 % ||T1||/||T2|| : 10.7043 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 | | 0.957862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.056672 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.046545 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.020660 | | 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.023578 | | 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.019611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8619 % Double Excitation Contribution (+/-): 0.0199 % / 2.1182 % ||T1||/||T2|| : 6.7654 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 | | 0.870028 | | 1 1 | 3 4 | 39 | | -0.443411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.064537 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.101018 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.029420 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.039540 | | 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.036501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029244 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= 0.199964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073925 2.011602 2 0.114707 3.121337 3 0.199969 5.441437 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.752641024295315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6447 % Double Excitation Contribution (+/-): 0.2103 % / 1.1450 % ||T1||/||T2|| : 8.5313 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 | | 0.401591 | | 1 1 | 3 4 | 39 | | 0.823664 | | 1 1 | 4 4 | 40 | | -0.256317 | | 1 1 | 6 4 | 42 | | 0.273190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023474 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054656 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1348 % Double Excitation Contribution (+/-): 0.0329 % / 0.8323 % ||T1||/||T2|| : 10.7043 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 | | 0.957861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.056671 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.046545 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.020660 | | 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.023578 | | 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.019611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8619 % Double Excitation Contribution (+/-): 0.0199 % / 2.1182 % ||T1||/||T2|| : 6.7654 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 | | 0.870027 | | 1 1 | 3 4 | 39 | | -0.443410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.064538 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.101018 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.029420 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.039540 | | 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.036501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029245 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= 0.114707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073990 2.013376 2 0.114791 3.123627 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.837818974975775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.2101 % / 1.1356 % ||T1||/||T2|| : 8.5623 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 | | 0.401819 | | 1 1 | 3 4 | 39 | | 0.823930 | | 1 1 | 4 4 | 40 | | -0.256036 | | 1 1 | 6 4 | 42 | | 0.272854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023216 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054212 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1419 % Double Excitation Contribution (+/-): 0.0329 % / 0.8252 % ||T1||/||T2|| : 10.7487 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 | | 0.957931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.056452 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.046145 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.020510 | | 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.023560 | | 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.019574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018527 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.073990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074002 2.013687 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.878608533627826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.2101 % / 1.1356 % ||T1||/||T2|| : 8.5623 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 | | 0.401819 | | 1 1 | 3 4 | 39 | | 0.823930 | | 1 1 | 4 4 | 40 | | -0.256036 | | 1 1 | 6 4 | 42 | | 0.272854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023216 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054212 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023200 ******************************************************************************* -------------------------- 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= 0.314630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434728740 3.9040954978 2 0.2571890138 6.9984690694 3 0.2662659027 7.2454637794 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.809137291227216 @@ 2 2 -104.695421151403039 @@ 2 3 -104.686344262552694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3742 % Double Excitation Contribution : 14.6258 % ||T1||/||T2|| : 2.4160 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 | | 0.905665 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125139 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.209818 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.230036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.184796 Printed all double excitations greater than 0.076487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7772 % Double Excitation Contribution : 49.2228 % ||T1||/||T2|| : 1.0157 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 | | 0.369492 | | 2 1 | 2 4 | 17 | | 0.606100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.255707 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.209271 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.510397 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.184425 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.199245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.142516 Printed all double excitations greater than 0.140318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3081 % Double Excitation Contribution : 59.6919 % ||T1||/||T2|| : 0.8217 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 | | 0.175874 | | 2 1 | 2 4 | 17 | | -0.605485 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.198083 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.596139 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.232302 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.288362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.126977 Printed all double excitations greater than 0.154521 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= 0.266266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143651 3.908941 2 0.257520 7.007464 3 0.266715 7.257697 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= 0.266715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143649 3.908897 2 0.257517 7.007388 3 0.266711 7.257587 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.685898748063778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4692 % Double Excitation Contribution : 14.5308 % ||T1||/||T2|| : 2.4253 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 | | 0.906177 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125239 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.209422 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.228718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.184899 Printed all double excitations greater than 0.076239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7478 % Double Excitation Contribution : 47.2522 % ||T1||/||T2|| : 1.0566 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 | | 0.363567 | | 2 1 | 2 4 | 17 | | 0.625752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257359 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.206286 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.496622 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.178852 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.191736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.145255 Printed all double excitations greater than 0.137481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6072 % Double Excitation Contribution : 61.3928 % ||T1||/||T2|| : 0.7930 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 | | 0.181012 | | 2 1 | 2 4 | 17 | | -0.589638 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.198892 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.606671 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.236014 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.291529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.124269 Printed all double excitations greater than 0.156707 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= 0.257517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143679 3.909711 2 0.257580 7.009097 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.695030572815909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4767 % Double Excitation Contribution : 14.5233 % ||T1||/||T2|| : 2.4260 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 | | 0.906247 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125286 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.209412 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.228595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.184907 Printed all double excitations greater than 0.076219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7314 % Double Excitation Contribution : 47.2686 % ||T1||/||T2|| : 1.0562 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 | | 0.363171 | | 2 1 | 2 4 | 17 | | 0.625852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257401 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.206237 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.496743 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.178889 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.191767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.145233 Printed all double excitations greater than 0.137504 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144072 3.920388 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144071 3.920358 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 -104.808539639480543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7071 % Double Excitation Contribution : 14.2929 % ||T1||/||T2|| : 2.4488 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 | | 0.907457 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125328 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.208363 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.225465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.185156 Printed all double excitations greater than 0.075612 ******************************************************************************* -------------------------- 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= 0.298800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1165909114 3.1726000853 2 0.2190152815 5.9597089726 3 0.2521907332 6.8624589351 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.836019253824588 @@ 2 2 -104.733594883721366 @@ 2 3 -104.700419432022088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0029 % Double Excitation Contribution (+/-): 0.0258 % / 0.9713 % ||T1||/||T2|| : 9.9644 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 | | 0.881788 | | 2 1 | 2 4 | 17 | | -0.453748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049421 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.054274 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.035453 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0980 % Double Excitation Contribution (+/-): 0.0444 % / 15.8576 % ||T1||/||T2|| : 2.2997 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 | | 0.234674 | | 2 1 | 2 4 | 17 | | 0.875550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.085508 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.130585 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.315588 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.108287 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.115566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.183410 Printed all double excitations greater than 0.079755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0789 % Double Excitation Contribution (+/-): 0.1167 % / 28.8045 % ||T1||/||T2|| : 1.5677 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 | | 0.569098 | | 2 1 | 2 4 | 17 | | 0.587297 | | 2 1 | 3 4 | 18 | | -0.203193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.133792 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.189530 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.110103 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.394650 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.140870 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.150631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.168617 Printed all double excitations greater than 0.107557 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= 0.252191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116630 3.173659 2 0.219344 5.968661 3 0.252618 6.874098 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= 0.252618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116630 3.173650 2 0.219341 5.968585 3 0.252615 6.873996 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.699995438211644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0063 % Double Excitation Contribution (+/-): 0.0258 % / 0.9679 % ||T1||/||T2|| : 9.9816 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 | | 0.881682 | | 2 1 | 2 4 | 17 | | -0.453989 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049414 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.054156 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.035167 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5125 % Double Excitation Contribution (+/-): 0.0432 % / 15.4444 % ||T1||/||T2|| : 2.3360 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 | | 0.241026 | | 2 1 | 2 4 | 17 | | 0.876064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.083843 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.129399 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.311369 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.106777 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.113655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.183861 Printed all double excitations greater than 0.078708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3338 % Double Excitation Contribution (+/-): 0.1183 % / 29.5479 % ||T1||/||T2|| : 1.5398 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 | | 0.567317 | | 2 1 | 2 4 | 17 | | 0.582592 | | 2 1 | 3 4 | 18 | | -0.203379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.134324 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.191304 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.112460 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.400549 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.142889 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.152422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.167731 Printed all double excitations greater than 0.108933 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= 0.219341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116655 3.174350 2 0.219572 5.974865 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= 0.219572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116655 3.174347 2 0.219572 5.974846 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.733038623721384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0081 % Double Excitation Contribution (+/-): 0.0259 % / 0.9660 % ||T1||/||T2|| : 9.9910 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 | | 0.881620 | | 2 1 | 2 4 | 17 | | -0.454127 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049431 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.054086 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.034981 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7966 % Double Excitation Contribution (+/-): 0.0424 % / 15.1610 % ||T1||/||T2|| : 2.3617 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 | | 0.245301 | | 2 1 | 2 4 | 17 | | 0.876426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.082902 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.128596 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.308379 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.105637 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.112337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.184170 Printed all double excitations greater than 0.077983 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116755 3.177057 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.835855482081385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.0258 % / 0.9538 % ||T1||/||T2|| : 10.0535 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 | | 0.881454 | | 2 1 | 2 4 | 17 | | -0.454583 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049163 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.053775 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.034437 | | 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 ******************************************************************************* -------------------------- 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= 0.314630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434728740 3.9040954978 2 0.2571890138 6.9984690694 3 0.2662659027 7.2454637794 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.809137291227216 @@ 3 2 -104.695421151403039 @@ 3 3 -104.686344262552694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3742 % Double Excitation Contribution : 14.6258 % ||T1||/||T2|| : 2.4160 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 | | 0.905665 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125139 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.209818 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.230036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.184796 Printed all double excitations greater than 0.076487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7772 % Double Excitation Contribution : 49.2228 % ||T1||/||T2|| : 1.0157 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 | | 0.369492 | | 3 1 | 2 4 | 17 | | 0.606100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.255707 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.209271 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.510397 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.184425 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.199245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.142516 Printed all double excitations greater than 0.140318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3081 % Double Excitation Contribution : 59.6919 % ||T1||/||T2|| : 0.8217 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 | | 0.175874 | | 3 1 | 2 4 | 17 | | -0.605485 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.198083 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.596139 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.232302 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.288362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.126977 Printed all double excitations greater than 0.154521 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= 0.266266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143651 3.908941 2 0.257520 7.007464 3 0.266715 7.257697 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= 0.266715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143649 3.908897 2 0.257517 7.007388 3 0.266711 7.257587 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.685898748063778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4692 % Double Excitation Contribution : 14.5308 % ||T1||/||T2|| : 2.4253 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 | | 0.906177 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125239 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.209422 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.228718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.184899 Printed all double excitations greater than 0.076239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7478 % Double Excitation Contribution : 47.2522 % ||T1||/||T2|| : 1.0566 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 | | 0.363567 | | 3 1 | 2 4 | 17 | | 0.625752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257359 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.206286 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.496622 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.178852 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.191736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.145255 Printed all double excitations greater than 0.137481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6072 % Double Excitation Contribution : 61.3928 % ||T1||/||T2|| : 0.7930 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 | | 0.181012 | | 3 1 | 2 4 | 17 | | -0.589638 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.198892 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.606671 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.236014 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.291529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.124269 Printed all double excitations greater than 0.156707 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= 0.257517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143679 3.909711 2 0.257580 7.009097 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.695030572815924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4767 % Double Excitation Contribution : 14.5233 % ||T1||/||T2|| : 2.4260 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 | | 0.906247 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125286 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.209412 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.228595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.184907 Printed all double excitations greater than 0.076219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7314 % Double Excitation Contribution : 47.2686 % ||T1||/||T2|| : 1.0562 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 | | 0.363171 | | 3 1 | 2 4 | 17 | | 0.625852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257401 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.206237 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.496743 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.178889 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.191767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.145233 Printed all double excitations greater than 0.137504 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144072 3.920388 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144071 3.920358 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 -104.808539639480543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7071 % Double Excitation Contribution : 14.2929 % ||T1||/||T2|| : 2.4488 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 | | 0.907457 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125328 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.208363 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.225465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.185156 Printed all double excitations greater than 0.075612 ******************************************************************************* -------------------------- 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= 0.298800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1165909114 3.1726000853 2 0.2190152815 5.9597089726 3 0.2521907332 6.8624589351 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.836019253824588 @@ 3 2 -104.733594883721366 @@ 3 3 -104.700419432022088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0029 % Double Excitation Contribution (+/-): 0.0258 % / 0.9713 % ||T1||/||T2|| : 9.9644 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 | | 0.881788 | | 3 1 | 2 4 | 17 | | -0.453748 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049421 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.054274 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.035453 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0980 % Double Excitation Contribution (+/-): 0.0444 % / 15.8576 % ||T1||/||T2|| : 2.2997 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 | | 0.234674 | | 3 1 | 2 4 | 17 | | 0.875550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.085508 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.130585 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.315588 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.108287 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.115566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.183410 Printed all double excitations greater than 0.079755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0789 % Double Excitation Contribution (+/-): 0.1167 % / 28.8045 % ||T1||/||T2|| : 1.5677 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 | | 0.569098 | | 3 1 | 2 4 | 17 | | 0.587297 | | 3 1 | 3 4 | 18 | | -0.203193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.133792 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.189530 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.110103 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.394650 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.140870 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.150631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.168617 Printed all double excitations greater than 0.107557 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= 0.252191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116630 3.173659 2 0.219344 5.968661 3 0.252618 6.874098 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= 0.252618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116630 3.173650 2 0.219341 5.968585 3 0.252615 6.873996 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.699995438211644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0063 % Double Excitation Contribution (+/-): 0.0258 % / 0.9679 % ||T1||/||T2|| : 9.9816 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 | | 0.881682 | | 3 1 | 2 4 | 17 | | -0.453989 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049414 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.054156 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.035167 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5125 % Double Excitation Contribution (+/-): 0.0432 % / 15.4444 % ||T1||/||T2|| : 2.3360 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 | | 0.241026 | | 3 1 | 2 4 | 17 | | 0.876064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.083843 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.129399 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.311369 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.106777 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.113655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.183861 Printed all double excitations greater than 0.078708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3338 % Double Excitation Contribution (+/-): 0.1183 % / 29.5479 % ||T1||/||T2|| : 1.5398 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 | | 0.567317 | | 3 1 | 2 4 | 17 | | 0.582592 | | 3 1 | 3 4 | 18 | | -0.203379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.134324 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.191304 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.112460 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.400549 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.142889 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.152422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.167731 Printed all double excitations greater than 0.108933 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= 0.219341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116655 3.174350 2 0.219572 5.974865 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= 0.219572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116655 3.174347 2 0.219572 5.974846 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.733038623721384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0081 % Double Excitation Contribution (+/-): 0.0259 % / 0.9660 % ||T1||/||T2|| : 9.9910 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 | | 0.881620 | | 3 1 | 2 4 | 17 | | -0.454127 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049431 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.054086 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.034981 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7966 % Double Excitation Contribution (+/-): 0.0424 % / 15.1610 % ||T1||/||T2|| : 2.3617 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 | | 0.245301 | | 3 1 | 2 4 | 17 | | 0.876426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.082902 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.128596 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.308379 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.105637 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.112337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.184170 Printed all double excitations greater than 0.077983 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116755 3.177057 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.835855482081385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.0258 % / 0.9538 % ||T1||/||T2|| : 10.0535 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 | | 0.881454 | | 3 1 | 2 4 | 17 | | -0.454583 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049163 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.053775 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.034437 | | 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 ******************************************************************************* -------------------------- 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= 0.447181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3037703877 8.2660127326 2 0.3771302938 10.2622373215 3 0.4282215527 11.6525011980 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.648839777467430 @@ 4 2 -104.575479871426239 @@ 4 3 -104.524388612496551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9937 % Double Excitation Contribution : 60.0063 % ||T1||/||T2|| : 0.8164 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 | | 0.632340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.456169 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.378838 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.378838 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.126481 Printed all double excitations greater than 0.154927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1653 % Double Excitation Contribution : 64.8347 % ||T1||/||T2|| : 0.7365 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 | | -0.592813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.512090 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.264664 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.264664 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.236820 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.385027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.118601 Printed all double excitations greater than 0.161040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0060 % Double Excitation Contribution : 99.9940 % ||T1||/||T2|| : 0.0077 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 | | -0.005020 | | 3 2 | 1 1 | 9 | | 0.005020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.678609 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.678609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.428222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303839 8.267868 2 0.377270 10.266030 3 0.428337 11.655635 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= 0.428337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303838 8.267857 2 0.377269 10.266008 3 0.428336 11.655616 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.524274156201329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0571 % Double Excitation Contribution : 59.9429 % ||T1||/||T2|| : 0.8175 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 | | 0.632841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.455790 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.378645 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.378645 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.126581 Printed all double excitations greater than 0.154846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1689 % Double Excitation Contribution : 64.8311 % ||T1||/||T2|| : 0.7365 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 | | -0.592844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.512192 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.264853 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.264853 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.236718 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.384739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.118607 Printed all double excitations greater than 0.161036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0060 % Double Excitation Contribution : 99.9940 % ||T1||/||T2|| : 0.0077 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 | | -0.005025 | | 3 2 | 1 1 | 9 | | 0.005025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.678604 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.678604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.377269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304019 8.272764 2 0.377635 10.275981 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= 0.377635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304017 8.272731 2 0.377633 10.275914 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.574977281070773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2262 % Double Excitation Contribution : 59.7738 % ||T1||/||T2|| : 0.8204 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 | | 0.634175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.454708 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.378148 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.378148 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.126848 Printed all double excitations greater than 0.154627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1865 % Double Excitation Contribution : 64.8135 % ||T1||/||T2|| : 0.7368 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 | | -0.592992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.512835 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.265266 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.265266 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.236334 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.383484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.118636 Printed all double excitations greater than 0.161014 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304269 8.279585 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304268 8.279562 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.648341835256133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4537 % Double Excitation Contribution : 59.5463 % ||T1||/||T2|| : 0.8242 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 | | 0.635966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.453245 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.377463 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.377463 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.127206 Printed all double excitations greater than 0.154332 ******************************************************************************* -------------------------- 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= 0.451127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3253079090 8.8520784991 2 0.3406735129 9.2701978500 3 0.4322709207 11.7626901073 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.627302256188486 @@ 4 2 -104.611936652304706 @@ 4 3 -104.520339244467038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0356 % Double Excitation Contribution (+/-): 0.1059 % / 99.8585 % ||T1||/||T2|| : 0.0189 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 | | 0.011039 | | 2 3 | 2 1 | 15 | | -0.007406 | | 3 2 | 1 1 | 9 | | -0.011039 | | 3 2 | 2 1 | 10 | | 0.007406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.665126 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477481 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477481 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.256639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003773 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6943 % Double Excitation Contribution (+/-): 0.0211 % / 1.2845 % ||T1||/||T2|| : 8.6942 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 | | 0.993315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.052995 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.063152 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.061992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6241 % Double Excitation Contribution (+/-): 0.0796 % / 99.2963 % ||T1||/||T2|| : 0.0793 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 | | 0.077465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.668593 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.668592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.015800 Printed all double excitations greater than 0.199375 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= 0.432271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325431 8.855424 2 0.340688 9.270588 3 0.432386 11.765808 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= 0.432386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325430 8.855403 2 0.340688 9.270586 3 0.432385 11.765790 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.520225340691752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution (+/-): 0.1059 % / 99.8584 % ||T1||/||T2|| : 0.0189 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 | | 0.011059 | | 2 3 | 2 1 | 15 | | -0.007414 | | 3 2 | 1 1 | 9 | | -0.011059 | | 3 2 | 2 1 | 10 | | 0.007414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.665097 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477491 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477491 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.256651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003779 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6944 % Double Excitation Contribution (+/-): 0.0211 % / 1.2844 % ||T1||/||T2|| : 8.6946 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 | | 0.993315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.052991 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.063151 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.061991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6252 % Double Excitation Contribution (+/-): 0.0796 % / 99.2951 % ||T1||/||T2|| : 0.0793 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 | | 0.077530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.668585 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.668585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.015814 Printed all double excitations greater than 0.199374 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= 0.340688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326006 8.871084 2 0.340832 9.274521 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= 0.340832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326005 8.871060 2 0.340832 9.274518 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.611777893246938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0364 % Double Excitation Contribution (+/-): 0.1063 % / 99.8574 % ||T1||/||T2|| : 0.0191 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 | | 0.011168 | | 2 3 | 2 1 | 15 | | -0.007471 | | 3 2 | 1 1 | 9 | | -0.011168 | | 3 2 | 2 1 | 10 | | 0.007471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.664524 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477686 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477686 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.257022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.003814 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7134 % Double Excitation Contribution (+/-): 0.0212 % / 1.2654 % ||T1||/||T2|| : 8.7592 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 | | 0.993411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.052790 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.062776 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.061157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022686 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326095 8.873496 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.626515170117585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0364 % Double Excitation Contribution (+/-): 0.1063 % / 99.8573 % ||T1||/||T2|| : 0.0191 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 | | 0.011173 | | 2 3 | 2 1 | 15 | | -0.007477 | | 3 2 | 1 1 | 9 | | -0.011173 | | 3 2 | 2 1 | 10 | | 0.007477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.664498 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477689 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477689 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.257066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.003816 Printed all double excitations greater than 0.199964 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.7328139067 Total MP2 energy: -104.9235931651 Total CC2 energy: -104.9385159320 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1050657 | 2.85898 | 23059.247 | 91.88 | | ^1A1 | 2 | 0.1469965 | 3.99998 | 32261.998 | 96.11 | | ^1A1 | 3 | 0.2252775 | 6.13011 | 49442.692 | 97.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0774078 | 2.10637 | 16989.038 | 99.46 | | ^3A1 | 2 | 0.1147517 | 3.12255 | 25185.092 | 99.66 | | ^3A1 | 3 | 0.2054173 | 5.58969 | 45083.879 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1561194 | 4.24823 | 34264.253 | 95.55 | | ^1B1 | 2 | 0.2724612 | 7.41405 | 59798.323 | 96.54 | | ^1B1 | 3 | 0.3873926 | 10.54149 | 85022.837 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1174861 | 3.19696 | 25785.226 | 99.62 | | ^3B1 | 2 | 0.2346655 | 6.38557 | 51503.129 | 99.36 | | ^3B1 | 3 | 0.3607950 | 9.81773 | 79185.341 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1561194 | 4.24823 | 34264.253 | 95.55 | | ^1B2 | 2 | 0.2724612 | 7.41405 | 59798.323 | 96.54 | | ^1B2 | 3 | 0.3873926 | 10.54149 | 85022.837 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1174861 | 3.19696 | 25785.226 | 99.62 | | ^3B2 | 2 | 0.2346655 | 6.38557 | 51503.129 | 99.36 | | ^3B2 | 3 | 0.3607950 | 9.81773 | 79185.341 | 99.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3594251 | 9.78045 | 78884.685 | 94.51 | | ^1A2 | 2 | 0.5733434 | 15.60147 | 125834.339 | 1.31 | | ^1A2 | 3 | 0.7132801 | 19.40934 | 156546.888 | 0.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3433993 | 9.34437 | 75367.424 | 99.74 | | ^3A2 | 2 | 0.5706290 | 15.52761 | 125238.599 | 0.05 | | ^3A2 | 3 | 0.7132782 | 19.40929 | 156546.473 | 0.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8334502709 2 ^1A1 -104.7915194508 3 ^1A1 -104.7132384509 1 ^3A1 -104.8611081787 2 ^3A1 -104.8237642094 3 ^3A1 -104.7330986616 1 ^1B1 -104.7823965067 2 ^1B1 -104.6660547203 3 ^1B1 -104.5511233781 1 ^3B1 -104.8210297963 2 ^3B1 -104.7038504094 3 ^3B1 -104.5777209667 1 ^1B2 -104.7823965067 2 ^1B2 -104.6660547203 3 ^1B2 -104.5511233781 1 ^3B2 -104.8210297963 2 ^3B2 -104.7038504094 3 ^3B2 -104.5777209667 1 ^1A2 -104.5790908587 2 ^1A2 -104.3651724925 3 ^1A2 -104.2252358199 1 ^3A2 -104.5951166786 2 ^3A2 -104.3678868825 3 ^3A2 -104.2252377131 Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9385159320 Total CCSD energy: -104.9484625745 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1123703 | 3.05775 | 24662.421 | 91.72 | | ^1A1 | 2 | 0.1419469 | 3.86257 | 31153.735 | 93.09 | | ^1A1 | 3 | 0.2207814 | 6.00777 | 48455.926 | 94.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0732391 | 1.99294 | 16074.129 | 98.95 | | ^3A1 | 2 | 0.1146497 | 3.11978 | 25162.697 | 99.39 | | ^3A1 | 3 | 0.2038479 | 5.54698 | 44739.448 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1505273 | 4.09606 | 33036.923 | 90.55 | | ^1B1 | 2 | 0.2660678 | 7.24007 | 58395.139 | 90.50 | | ^1B1 | 3 | 0.3146298 | 8.56151 | 69053.254 | 4.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1163860 | 3.16702 | 25543.772 | 99.25 | | ^3B1 | 2 | 0.2300616 | 6.26029 | 50492.684 | 97.31 | | ^3B1 | 3 | 0.2987998 | 8.13076 | 65578.985 | 18.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1505273 | 4.09606 | 33036.923 | 90.55 | | ^1B2 | 2 | 0.2660678 | 7.24007 | 58395.139 | 90.50 | | ^1B2 | 3 | 0.3146298 | 8.56151 | 69053.254 | 4.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1163860 | 3.16702 | 25543.772 | 99.25 | | ^3B2 | 2 | 0.2300616 | 6.26029 | 50492.684 | 97.31 | | ^3B2 | 3 | 0.2987998 | 8.13076 | 65578.985 | 18.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3133568 | 8.52687 | 68773.862 | 51.28 | | ^1A2 | 2 | 0.3983687 | 10.84016 | 87431.828 | 34.23 | | ^1A2 | 3 | 0.4471807 | 12.16841 | 98144.819 | 0.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3419373 | 9.30459 | 75046.565 | 99.14 | | ^3A2 | 2 | 0.3456613 | 9.40592 | 75863.893 | 0.05 | | ^3A2 | 3 | 0.4511273 | 12.27580 | 99011.005 | 0.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8360923140 2 ^1A1 -104.8065157136 3 ^1A1 -104.7276811288 1 ^3A1 -104.8752234540 2 ^3A1 -104.8338128889 3 ^3A1 -104.7446146473 1 ^1B1 -104.7979352766 2 ^1B1 -104.6823947434 3 ^1B1 -104.6338327941 1 ^3B1 -104.8320765835 2 ^3B1 -104.7184009783 3 ^3B1 -104.6496627288 1 ^1B2 -104.7979352766 2 ^1B2 -104.6823947434 3 ^1B2 -104.6338327941 1 ^3B2 -104.8320765835 2 ^3B2 -104.7184009783 3 ^3B2 -104.6496627288 1 ^1A2 -104.6351058009 2 ^1A2 -104.5500938491 3 ^1A2 -104.5012818736 1 ^3A2 -104.6065252618 2 ^3A2 -104.6028012396 3 ^3A2 -104.4973352385 Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9484625745 Total CC3 energy: -104.9526101652 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1117029 | 3.03959 | 24515.960 | 86.48 | | ^1A1 | 2 | 0.1391469 | 3.78638 | 30539.213 | 91.05 | | ^1A1 | 3 | 0.2121741 | 5.77355 | 46566.825 | 87.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0740016 | 2.01369 | 16241.481 | 98.65 | | ^3A1 | 2 | 0.1147912 | 3.12363 | 25193.754 | 99.14 | | ^3A1 | 3 | 0.1999691 | 5.44144 | 43888.153 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1440705 | 3.92036 | 31619.825 | 85.71 | | ^1B1 | 2 | 0.2575796 | 7.00910 | 56532.186 | 52.73 | | ^1B1 | 3 | 0.2667114 | 7.25759 | 58536.389 | 38.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1167547 | 3.17706 | 25624.691 | 99.02 | | ^3B1 | 2 | 0.2195715 | 5.97485 | 48190.383 | 84.80 | | ^3B1 | 3 | 0.2526147 | 6.87400 | 55442.524 | 70.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1440705 | 3.92036 | 31619.825 | 85.71 | | ^1B2 | 2 | 0.2575796 | 7.00910 | 56532.186 | 52.73 | | ^1B2 | 3 | 0.2667114 | 7.25759 | 58536.389 | 38.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1167547 | 3.17706 | 25624.691 | 99.02 | | ^3B2 | 2 | 0.2195715 | 5.97485 | 48190.383 | 84.80 | | ^3B2 | 3 | 0.2526147 | 6.87400 | 55442.524 | 70.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3042683 | 8.27956 | 66779.179 | 40.45 | | ^1A2 | 2 | 0.3776329 | 10.27591 | 82880.837 | 35.19 | | ^1A2 | 3 | 0.4283360 | 11.65562 | 94008.887 | 0.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3260950 | 8.87350 | 71569.578 | 0.04 | | ^3A2 | 2 | 0.3408323 | 9.27452 | 74804.037 | 98.71 | | ^3A2 | 3 | 0.4323848 | 11.76579 | 94897.499 | 0.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8409072303 2 ^1A1 -104.8134632692 3 ^1A1 -104.7404360990 1 ^3A1 -104.8786085336 2 ^3A1 -104.8378189750 3 ^3A1 -104.7526410243 1 ^1B1 -104.8085396395 2 ^1B1 -104.6950305728 3 ^1B1 -104.6858987481 1 ^3B1 -104.8358554821 2 ^3B1 -104.7330386237 3 ^3B1 -104.6999954382 1 ^1B2 -104.8085396395 2 ^1B2 -104.6950305728 3 ^1B2 -104.6858987481 1 ^3B2 -104.8358554821 2 ^3B2 -104.7330386237 3 ^3B2 -104.6999954382 1 ^1A2 -104.6483418353 2 ^1A2 -104.5749772811 3 ^1A2 -104.5242741562 1 ^3A2 -104.6265151701 2 ^3A2 -104.6117778932 3 ^3A2 -104.5202253407 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 977.940 137.779 Date and time (Linux) : Wed Oct 9 16:36:33 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 18 seconds Total wall time used in DALTON: 2 minutes 18 seconds Date and time (Linux) : Wed Oct 9 16:36:33 2019 Host name : nazare076.cluster