************************************************************************ *************** 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 15:34:12 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 1.13733596 Isotope 1 5 : 0.00000000 0.00000000 -1.96266404 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.757279 0.000000 1.000000 0.000000 IC 18.757279 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26943.09 MHz ( 0.898725 cm-1) @ Nuclear repulsion energy : 14.516129032258 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B 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 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B 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 0.42270349 1.07440504 3.58382946 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383408 -7.696827 -1.653813 -0.794890 -0.428162 -0.228001 Huckel EWMO eigenvalues for symmetry : 2 -0.746872 -0.293028 Huckel EWMO eigenvalues for symmetry : 3 -0.746872 -0.293028 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:12 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 14 @ 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 7 | 5 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 14 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 -123.953618139 1.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.992052 @ MULPOP B 0.57; F -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.028561798 5.77D-01 -7.49D-02 5 1 1 0 Virial theorem: -V/T = 2.011280 @ MULPOP B 0.37; F -0.37; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.043386413 1.23D-01 -1.48D-02 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP B 0.44; F -0.44; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.045435121 4.58D-02 -2.05D-03 5 1 1 0 Virial theorem: -V/T = 2.003850 @ MULPOP B 0.44; F -0.44; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.045915344 1.69D-02 -4.80D-04 5 1 1 0 Virial theorem: -V/T = 2.003743 @ MULPOP B 0.44; F -0.44; ----------------------------------------------------------------------------- @ 6 -124.045993680 2.17D-03 -7.83D-05 5 1 1 0 Virial theorem: -V/T = 2.003740 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 7 -124.045994598 2.66D-04 -9.19D-07 5 1 1 0 Virial theorem: -V/T = 2.003744 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 8 -124.045994609 3.00D-05 -1.07D-08 5 1 1 0 Virial theorem: -V/T = 2.003742 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 9 -124.045994609 7.45D-06 -1.20D-10 5 1 1 0 Virial theorem: -V/T = 2.003743 @ MULPOP B 0.43; F -0.43; ----------------------------------------------------------------------------- @ 10 -124.045994609 9.52D-07 -3.95D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.045994608921 9.52D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.28166772 -7.79355028 -1.53179606 -0.69661229 -0.44867422 0.18997884 0.41547243 0.49310465 0.86131050 1.06466405 1.60628929 1.65743063 2.28339046 4.01614879 4.23510730 8.10803345 2 B1 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548 4.07583005 3 B2 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548 4.07583005 4 A2 0.86131050 4.01614879 E(LUMO) : 0.04906752 au (symmetry 2) - E(HOMO) : -0.44867422 au (symmetry 1) ------------------------------------------ gap : 0.49774174 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.045994608921 @ Nuclear repulsion: 14.516129032258 @ Electronic energy: -138.562123641179 @ Final gradient norm: 0.000000952156 Date and time (Linux) : Wed Oct 9 15:34:12 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 B :s 0.0000 0.9998 -0.0061 -0.0138 -0.0096 0.0161 -0.6097 2 B :s 0.0001 0.0005 0.0930 -0.6144 -0.8419 -0.2386 -2.6614 3 B :s 0.0004 0.0026 -0.0282 0.2054 -0.0442 -0.2465 3.6033 4 B :pz 0.0006 0.0042 0.0783 -0.2087 0.4482 -0.5026 0.4886 5 B :pz 0.0002 -0.0025 -0.0254 0.1147 -0.0846 -0.7080 -0.4451 6 B :dxx -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740 7 B :dyy -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740 8 B :dzz 0.0002 -0.0001 0.0101 -0.0211 0.0254 0.0168 -0.1952 9 F :s 1.0005 0.0002 -0.0063 0.0041 -0.0015 -0.0250 -0.0003 10 F :s 0.0032 0.0010 0.9479 0.1890 0.0396 0.1957 -0.0623 11 F :s -0.0017 -0.0019 0.0138 0.0406 0.0237 0.5085 -0.1222 12 F :pz -0.0009 -0.0008 -0.0457 0.7536 -0.3994 -0.3255 -0.0453 13 F :pz 0.0011 0.0017 -0.0002 0.0122 -0.0294 -0.1456 -0.0002 14 F :dxx -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018 15 F :dyy -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018 16 F :dzz -0.0006 0.0000 0.0018 -0.0097 0.0018 -0.0118 -0.0011 Orbital 8 9 10 11 12 13 14 1 B :s -0.2178 0.0000 0.0267 -0.0509 0.1955 0.0135 -0.0000 2 B :s -1.0856 -0.0000 0.4026 1.0806 2.2183 -0.0085 -0.0000 3 B :s 1.2325 -0.0000 0.2369 0.6957 -0.1663 -0.5625 0.0000 4 B :pz -1.6077 -0.0000 0.5962 -0.6029 0.0506 -0.8008 0.0000 5 B :pz 1.7656 0.0000 -0.0098 0.4217 -0.2279 -0.2126 -0.0000 6 B :dxx -0.0665 -0.4998 -0.3939 -0.5623 -0.4776 0.0990 -0.0182 7 B :dyy -0.0665 0.4998 -0.3939 -0.5623 -0.4776 0.0990 0.0182 8 B :dzz 0.0548 -0.0000 0.6603 -0.5516 -0.7987 -0.4248 0.0000 9 F :s 0.0395 0.0000 -0.0300 0.1004 -0.0908 -0.6993 -0.0000 10 F :s 0.1296 0.0000 -0.4061 0.4919 -0.3158 -2.8044 -0.0000 11 F :s -0.4840 -0.0000 -0.3354 -0.5185 0.7372 4.4242 0.0000 12 F :pz -0.4113 -0.0000 -0.0458 0.9556 -0.8896 0.3906 0.0000 13 F :pz 0.0769 -0.0000 0.7759 -1.5154 0.7849 -1.1362 -0.0000 14 F :dxx 0.0190 -0.0058 -0.0112 0.0321 -0.0286 -0.1162 0.5001 15 F :dyy 0.0190 0.0058 -0.0112 0.0321 -0.0286 -0.1162 -0.5001 16 F :dzz -0.0015 -0.0000 -0.0019 0.0144 -0.0124 -0.2036 -0.0000 Orbital 15 1 B :s -0.0562 2 B :s -0.1863 3 B :s 0.2220 4 B :pz -0.5295 5 B :pz 0.1706 8 B :dzz -0.2841 9 F :s -0.1571 10 F :s -0.6426 11 F :s 0.9932 12 F :pz 0.1285 13 F :pz -0.4888 14 F :dxx -0.2935 15 F :dyy -0.2935 16 F :dzz 0.5916 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649 2 B :px -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033 3 B :dxz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732 4 F :px -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659 5 F :px -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337 6 F :dxz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649 2 B :py -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033 3 B :dyz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732 4 F :py -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659 5 F :py -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337 6 F :dyz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9996 -0.0363 2 F :dxy -0.0117 1.0002 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:34:12 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | 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 : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3126520500576078 Iter. 1: Coupled cluster CC2 energy : -124.3119274663625191 Iter. 2: Coupled cluster CC2 energy : -124.3186021162206600 Iter. 3: Coupled cluster CC2 energy : -124.3227642318174304 Iter. 4: Coupled cluster CC2 energy : -124.3235394091202153 Iter. 5: Coupled cluster CC2 energy : -124.3235906062336653 Iter. 6: Coupled cluster CC2 energy : -124.3236069158646870 Iter. 7: Coupled cluster CC2 energy : -124.3236335803762387 Iter. 8: Coupled cluster CC2 energy : -124.3236292289658422 Iter. 9: Coupled cluster CC2 energy : -124.3236283733211991 Iter. 10: Coupled cluster CC2 energy : -124.3236290968077356 Iter. 11: Coupled cluster CC2 energy : -124.3236289812486319 Iter. 12: Coupled cluster CC2 energy : -124.3236290794966550 Iter. 13: Coupled cluster CC2 energy : -124.3236290780180440 CC2 energy converged to within 0.10D-07 is -124.323629078018 Final 2-norm of the CC vector function: 3.92455279D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0459946089 Total MP2 energy: -124.3126520501 Total CC2 energy: -124.3236290780 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551540539 6.9430949933 2 0.2613762333 7.1124091073 3 0.3835221971 10.4361698573 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.068475024122165 @@ 1 2 -124.062252844733791 @@ 1 3 -123.940106880956236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0127 % Double Excitation Contribution : 7.9873 % ||T1||/||T2|| : 3.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.669383 | | 3 3 | 1 1 | 61 | | 0.669383 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.063769 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063769 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.112644 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3754 % Double Excitation Contribution : 10.6246 % ||T1||/||T2|| : 2.9004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.213103 | | 2 2 | 1 1 | 56 | | 0.636359 | | 3 3 | 1 1 | 61 | | 0.636359 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.108998 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.183059 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.108998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.189077 Printed all double excitations greater than 0.065191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5018 % Double Excitation Contribution : 4.4982 % ||T1||/||T2|| : 4.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.921845 | | 2 2 | 1 1 | 56 | | -0.195767 | | 3 3 | 1 1 | 61 | | -0.195767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.046242 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.046429 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.067256 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.067256 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.065613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2446072015 6.6561005404 2 0.2520134243 6.8576341151 3 0.2763882358 7.5209064761 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.079021876523754 @@ 1 2 -124.071615653704356 @@ 1 3 -124.047240842194327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0028 % Double Excitation Contribution (+/-): 1.6703 % / 1.3269 % ||T1||/||T2|| : 5.6890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.685395 | | 3 3 | 1 1 | 61 | | 0.685395 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.035766 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.035766 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.086024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7518 % Double Excitation Contribution (+/-): 0.9305 % / 2.3176 % ||T1||/||T2|| : 5.4577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686205 | | 3 3 | 1 1 | 61 | | -0.686205 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.096254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.2071 % / 0.4943 % ||T1||/||T2|| : 11.8981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.946793 | | 1 1 | 3 5 | 47 | | 0.283965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.017290 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.021209 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.022401 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.021209 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.022401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2116938206 5.7604818878 2 0.3882771141 10.5655577312 3 0.4046782305 11.0118548117 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.111935257397576 @@ 2 2 -123.935351963938018 @@ 2 3 -123.918950847512818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6168 % Double Excitation Contribution : 4.3832 % ||T1||/||T2|| : 4.6706 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 | | -0.237635 | | 2 1 | 1 5 | 21 | | 0.931283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048626 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043736 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077818 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067754 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043320 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.064681 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.042007 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.043320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7123 % Double Excitation Contribution : 7.2877 % ||T1||/||T2|| : 3.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.779981 | | 2 1 | 1 4 | 16 | | -0.522015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.108748 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.090152 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064427 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.070947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192574 Printed all double excitations greater than 0.053991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6632 % Double Excitation Contribution : 7.3368 % ||T1||/||T2|| : 3.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.593576 | | 2 1 | 1 4 | 16 | | 0.700563 | | 2 1 | 1 5 | 21 | | 0.232863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.074306 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.061850 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054865 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.084685 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.069612 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060255 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.056580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1098663648 2.9896158641 2 0.3412400504 9.2856141187 3 0.3735826075 10.1656998676 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.213762713225933 @@ 2 2 -123.982389027637211 @@ 2 3 -123.950046470490463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5474 % Double Excitation Contribution (+/-): 0.1083 % / 0.3442 % ||T1||/||T2|| : 14.8309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964311 | | 2 1 | 2 5 | 22 | | -0.236446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.013485 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.015175 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.015332 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.019029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199547 Printed all double excitations greater than 0.013455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3862 % Double Excitation Contribution (+/-): 0.7128 % / 1.9010 % ||T1||/||T2|| : 6.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.212295 | | 2 1 | 1 4 | 16 | | 0.935212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.050389 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046894 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049207 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.038028 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7330 % Double Excitation Contribution (+/-): 0.5794 % / 1.6875 % ||T1||/||T2|| : 6.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.943756 | | 1 2 | 3 1 | 28 | | 0.199013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.060501 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.046544 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.053294 | | 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.030870 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.034788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030113 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2116938206 5.7604818878 2 0.3882771141 10.5655577312 3 0.4046782305 11.0118548117 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.111935257397576 @@ 3 2 -123.935351963938018 @@ 3 3 -123.918950847512818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6168 % Double Excitation Contribution : 4.3832 % ||T1||/||T2|| : 4.6706 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 | | -0.237635 | | 3 1 | 1 5 | 21 | | 0.931283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048626 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043736 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067754 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077818 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.043320 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.064681 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.042007 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.043320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7123 % Double Excitation Contribution : 7.2877 % ||T1||/||T2|| : 3.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.779981 | | 3 1 | 1 4 | 16 | | -0.522015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.070947 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.090152 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.064427 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.108748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192574 Printed all double excitations greater than 0.053991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6632 % Double Excitation Contribution : 7.3368 % ||T1||/||T2|| : 3.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.593576 | | 3 1 | 1 4 | 16 | | 0.700563 | | 3 1 | 1 5 | 21 | | 0.232863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.061850 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.074306 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054865 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.069612 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.056580 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.060255 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.084685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054173 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1098663648 2.9896158641 2 0.3412400504 9.2856141187 3 0.3735826075 10.1656998676 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.213762713225933 @@ 3 2 -123.982389027637211 @@ 3 3 -123.950046470490463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5474 % Double Excitation Contribution (+/-): 0.1083 % / 0.3442 % ||T1||/||T2|| : 14.8309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964311 | | 3 1 | 2 5 | 22 | | -0.236446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.013485 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.019029 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.015175 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.015332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199547 Printed all double excitations greater than 0.013455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3862 % Double Excitation Contribution (+/-): 0.7128 % / 1.9010 % ||T1||/||T2|| : 6.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.212295 | | 3 1 | 1 4 | 16 | | 0.935212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049207 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.050389 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034210 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.038028 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7330 % Double Excitation Contribution (+/-): 0.5794 % / 1.6875 % ||T1||/||T2|| : 6.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.943756 | | 1 3 | 3 1 | 30 | | 0.199013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.030870 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.034788 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.053294 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.060501 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.046544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030113 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551539237 6.9430914501 2 0.2570212808 6.9939048216 3 0.6555843213 17.8393568493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.068475154333413 @@ 4 2 -124.066607797232834 @@ 4 3 -123.668044756703921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6675 % Double Excitation Contribution : 10.3325 % ||T1||/||T2|| : 2.9459 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 | 16 | | 0.660798 | | 3 2 | 1 1 | 11 | | 0.660798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115410 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.107004 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107004 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.189386 Printed all double excitations greater than 0.064288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4567 % Double Excitation Contribution : 9.5433 % ||T1||/||T2|| : 3.0787 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 | 16 | | -0.663670 | | 3 2 | 1 1 | 11 | | 0.663670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.102777 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.063248 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102777 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.102777 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.063248 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.102777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1967 % Double Excitation Contribution : 10.8033 % ||T1||/||T2|| : 2.8734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.657976 | | 3 2 | 2 1 | 12 | | 0.657976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.066354 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.113092 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.066354 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.104651 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.104651 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.113092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.188888 Printed all double excitations greater than 0.065737 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.2520110350 6.8575690982 2 0.2560238789 6.9667641357 3 0.6571006994 17.8806195952 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.071618043028806 @@ 4 2 -124.067605199117793 @@ 4 3 -123.666528378646092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7517 % Double Excitation Contribution (+/-): 0.9305 % / 2.3178 % ||T1||/||T2|| : 5.4576 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 | 16 | | 0.686203 | | 3 2 | 1 1 | 11 | | 0.686203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050319 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.045943 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.045943 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4795 % Double Excitation Contribution (+/-): 0.9499 % / 2.5707 % ||T1||/||T2|| : 5.2349 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 | 16 | | -0.685503 | | 3 2 | 1 1 | 11 | | 0.685503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057390 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048641 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.048641 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.057390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9165 % Double Excitation Contribution (+/-): 1.2990 % / 2.7845 % ||T1||/||T2|| : 4.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.682797 | | 3 2 | 2 1 | 12 | | 0.682797 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.043321 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.057356 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.052972 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.043321 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.052972 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.057356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195874 Printed all double excitations greater than 0.040415 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3236290780180440 Iter. 1: Coupled cluster CCSD energy : -124.3165447556178975 Iter. 2: Coupled cluster CCSD energy : -124.3246865940662502 Iter. 3: Coupled cluster CCSD energy : -124.3297873400943416 Iter. 4: Coupled cluster CCSD energy : -124.3293607542553474 Iter. 5: Coupled cluster CCSD energy : -124.3293805586842922 Iter. 6: Coupled cluster CCSD energy : -124.3292313443750459 Iter. 7: Coupled cluster CCSD energy : -124.3291955770616397 Iter. 8: Coupled cluster CCSD energy : -124.3291960314508060 Iter. 9: Coupled cluster CCSD energy : -124.3291982384865833 Iter. 10: Coupled cluster CCSD energy : -124.3291976219111632 Iter. 11: Coupled cluster CCSD energy : -124.3291982002727991 Iter. 12: Coupled cluster CCSD energy : -124.3291981337551562 Iter. 13: Coupled cluster CCSD energy : -124.3291981234087302 Iter. 14: Coupled cluster CCSD energy : -124.3291980813177702 Iter. 15: Coupled cluster CCSD energy : -124.3291980677988278 Iter. 16: Coupled cluster CCSD energy : -124.3291980742441751 CCSD energy converged to within 0.10D-07 is -124.329198074244 Final 2-norm of the CC vector function: 4.13109030D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3236290780 Total CCSD energy: -124.3291980742 +--------------------------------------------+ ! 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: 3902 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 0.2794874503 7.6052403933 2 0.3070954618 8.3564926015 3 0.3957338874 10.7684668556 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.049710623895223 @@ 1 2 -124.022102612397006 @@ 1 3 -123.933464186821411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3984 % Double Excitation Contribution : 7.6016 % ||T1||/||T2|| : 3.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.671277 | | 3 3 | 1 1 | 61 | | 0.671277 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.080716 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.080716 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.071517 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.071517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192248 Printed all double excitations greater than 0.055142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9927 % Double Excitation Contribution : 7.0073 % ||T1||/||T2|| : 3.6429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.395793 | | 2 2 | 1 1 | 56 | | 0.598412 | | 3 3 | 1 1 | 61 | | 0.598412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.053780 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067250 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.067250 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061986 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.093617 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2860 % Double Excitation Contribution : 9.7140 % ||T1||/||T2|| : 3.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.814090 | | 2 2 | 1 1 | 56 | | -0.315512 | | 3 3 | 1 1 | 61 | | -0.315512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.070418 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.065299 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.077085 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.064952 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.118023 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.078493 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.064952 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.118023 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.078493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190038 Printed all double excitations greater than 0.062335 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.2641907065 7.1889948186 2 0.2743211649 7.4646586150 3 0.2816068797 7.6629129995 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.065007367770647 @@ 1 2 -124.054876909343861 @@ 1 3 -124.047591194552211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5370 % Double Excitation Contribution (+/-): 1.0505 % / 1.4126 % ||T1||/||T2|| : 6.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.683523 | | 3 3 | 1 1 | 61 | | 0.683523 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042632 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042053 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.042632 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042053 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4064 % Double Excitation Contribution (+/-): 0.7474 % / 1.8462 % ||T1||/||T2|| : 6.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.688795 | | 3 3 | 1 1 | 61 | | -0.688795 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042367 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042886 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042367 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042886 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.057302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9700 % Double Excitation Contribution (+/-): 0.1845 % / 0.8455 % ||T1||/||T2|| : 9.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.940019 | | 1 1 | 3 5 | 47 | | 0.288482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.023395 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.024938 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.024938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2147866350 5.8446416489 2 0.3880356888 10.5589882148 3 0.4072340018 11.0814008866 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.114411439215502 @@ 2 2 -123.941162385454433 @@ 2 3 -123.921964072436012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9263 % Double Excitation Contribution : 6.0737 % ||T1||/||T2|| : 3.9325 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 | | -0.213279 | | 2 1 | 1 5 | 21 | | 0.926373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053950 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086615 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063095 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050572 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.051611 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.087769 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.055074 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9452 % Double Excitation Contribution : 10.0548 % ||T1||/||T2|| : 2.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.802034 | | 2 1 | 1 4 | 16 | | -0.455735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117409 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.083205 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102087 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.122934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189679 Printed all double excitations greater than 0.063419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1913 % Double Excitation Contribution : 10.8087 % ||T1||/||T2|| : 2.8726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.535730 | | 2 1 | 1 4 | 16 | | 0.727878 | | 2 1 | 1 5 | 21 | | 0.204346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.141715 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.077356 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.097259 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081440 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.069997 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.076251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065753 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1188199905 3.2332564140 2 0.3466364894 9.4324586944 3 0.3729725263 10.1490987117 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.210378083720542 @@ 2 2 -123.982561584838891 @@ 2 3 -123.956225547989916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3622 % Double Excitation Contribution (+/-): 0.0902 % / 0.5476 % ||T1||/||T2|| : 12.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963396 | | 2 1 | 2 5 | 22 | | -0.237139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.016751 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024166 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017249 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.016333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0016 % Double Excitation Contribution (+/-): 0.4777 % / 2.5206 % ||T1||/||T2|| : 5.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.272010 | | 2 1 | 1 4 | 16 | | 0.915953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037285 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065201 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.063191 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.040394 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.038642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7145 % Double Excitation Contribution (+/-): 0.3337 % / 1.9518 % ||T1||/||T2|| : 6.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.923467 | | 1 2 | 3 1 | 28 | | 0.225670 | | 2 1 | 1 4 | 16 | | -0.245676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.045830 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037733 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.053519 | | 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.030761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2147866350 5.8446416489 2 0.3880356888 10.5589882148 3 0.4072340018 11.0814008866 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.114411439215502 @@ 3 2 -123.941162385454433 @@ 3 3 -123.921964072436012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9263 % Double Excitation Contribution : 6.0737 % ||T1||/||T2|| : 3.9325 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 | | -0.213279 | | 3 1 | 1 5 | 21 | | 0.926373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053950 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086615 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063095 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050572 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.051611 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.087769 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.055074 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9452 % Double Excitation Contribution : 10.0548 % ||T1||/||T2|| : 2.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.802034 | | 3 1 | 1 4 | 16 | | -0.455735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117409 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.122934 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102087 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.083205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189679 Printed all double excitations greater than 0.063419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1913 % Double Excitation Contribution : 10.8087 % ||T1||/||T2|| : 2.8726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.535730 | | 3 1 | 1 4 | 16 | | 0.727878 | | 3 1 | 1 5 | 21 | | 0.204346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.141715 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.077356 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.076251 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.069997 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.097259 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.081440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065753 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1188199905 3.2332564140 2 0.3466364894 9.4324586944 3 0.3729725263 10.1490987117 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.210378083720542 @@ 3 2 -123.982561584838891 @@ 3 3 -123.956225547989916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3622 % Double Excitation Contribution (+/-): 0.0902 % / 0.5476 % ||T1||/||T2|| : 12.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963396 | | 3 1 | 2 5 | 22 | | -0.237139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.016751 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024166 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017249 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.016333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0016 % Double Excitation Contribution (+/-): 0.4777 % / 2.5206 % ||T1||/||T2|| : 5.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.272010 | | 3 1 | 1 4 | 16 | | 0.915953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037285 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065201 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.038642 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.063191 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.040394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7145 % Double Excitation Contribution (+/-): 0.3337 % / 1.9518 % ||T1||/||T2|| : 6.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.923467 | | 1 3 | 3 1 | 30 | | 0.225670 | | 3 1 | 1 4 | 16 | | -0.245676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.053519 | | 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.030761 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037733 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.045830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.2794843395 7.6051557415 2 0.2821125725 7.6766736009 3 0.4256764732 11.5832460621 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.049713734791268 @@ 4 2 -124.047085501737470 @@ 4 3 -123.903521601016394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0490 % Double Excitation Contribution : 8.9510 % ||T1||/||T2|| : 3.1894 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 | 16 | | 0.666359 | | 3 2 | 1 1 | 11 | | 0.666359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.091470 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.074543 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.080131 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.067443 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067443 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.080131 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.074543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6741 % Double Excitation Contribution : 7.3259 % ||T1||/||T2|| : 3.5567 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 | 16 | | -0.672313 | | 3 2 | 1 1 | 11 | | 0.672313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.064545 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.081616 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064545 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.064545 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.081616 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.064545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192535 Printed all double excitations greater than 0.054133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9451 % Double Excitation Contribution : 95.0549 % ||T1||/||T2|| : 0.2281 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 | 16 | | 0.085367 | | 3 2 | 1 1 | 11 | | 0.085367 | | 4 1 | 1 5 | 9 | | 0.185558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.911148 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.201027 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.201027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.044475 Printed all double excitations greater than 0.194992 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.2743244605 7.4647482931 2 0.2783059561 7.5730903001 3 0.3928295279 10.6894352138 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.054873613734813 @@ 4 2 -124.050892118115499 @@ 4 3 -123.936368546302916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4063 % Double Excitation Contribution (+/-): 0.7477 % / 1.8460 % ||T1||/||T2|| : 6.1282 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 | 16 | | 0.688794 | | 3 2 | 1 1 | 11 | | 0.688794 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042388 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042882 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042388 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8162 % Double Excitation Contribution (+/-): 0.7592 % / 2.4246 % ||T1||/||T2|| : 5.5144 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 | 16 | | -0.687133 | | 3 2 | 1 1 | 11 | | 0.687133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.055483 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036801 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042571 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042771 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.042571 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.042771 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.036801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5725 % Double Excitation Contribution (+/-): 3.6284 % / 87.7991 % ||T1||/||T2|| : 0.3062 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 | 16 | | -0.204813 | | 3 2 | 1 1 | 11 | | 0.204813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.875256 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.207281 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.207281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.058558 Printed all double excitations greater than 0.191235 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3291980742441751 Iter. 1: Coupled cluster CC3 energy : -124.3396002411360683 Iter. 2: Coupled cluster CC3 energy : -124.3386666467437465 Iter. 3: Coupled cluster CC3 energy : -124.3397788376600346 Iter. 4: Coupled cluster CC3 energy : -124.3401339593650619 Iter. 5: Coupled cluster CC3 energy : -124.3401643044276170 Iter. 6: Coupled cluster CC3 energy : -124.3401355089566636 Iter. 7: Coupled cluster CC3 energy : -124.3401375006713465 Iter. 8: Coupled cluster CC3 energy : -124.3401372754988188 Iter. 9: Coupled cluster CC3 energy : -124.3401374146971960 Iter. 10: Coupled cluster CC3 energy : -124.3401374277009097 Iter. 11: Coupled cluster CC3 energy : -124.3401374137659019 Iter. 12: Coupled cluster CC3 energy : -124.3401374214387687 CC3 energy converged to within 0.10D-07 is -124.340137421439 Final 2-norm of the CC vector function: 2.93705685D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3291980742 Total CC3 energy: -124.3401374214 +--------------------------------------------+ ! 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: 3902 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= 0.395734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2648713917 7.2075172049 2 0.2796109231 7.6086002576 3 0.3859319791 10.5017433618 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.075266029772109 @@ 1 2 -124.060526498344615 @@ 1 3 -123.954205442354478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2051 % Double Excitation Contribution : 13.7949 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.646581 | | 3 3 | 1 1 | 61 | | 0.646581 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.121348 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.121348 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.129058 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.129058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 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 : 7.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9005 % Double Excitation Contribution : 17.0995 % ||T1||/||T2|| : 2.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.365637 | | 2 2 | 1 1 | 56 | | 0.566194 | | 3 3 | 1 1 | 61 | | 0.566194 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.110253 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.110253 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.125337 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.229400 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.125337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.182099 Printed all double excitations greater than 0.082703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9271 % Double Excitation Contribution : 15.0729 % ||T1||/||T2|| : 2.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.852059 | | 2 2 | 1 1 | 56 | | -0.209500 | | 3 3 | 1 1 | 61 | | -0.209500 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.094883 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.171023 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.097442 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.171023 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.097442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.184312 Printed all double excitations greater than 0.077648 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= 0.385932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265003 7.211088 2 0.279888 7.616149 3 0.386000 10.503590 Converged root to diff. -0.000068 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.954137589325100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2554 % Double Excitation Contribution : 13.7446 % ||T1||/||T2|| : 2.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.646777 | | 3 3 | 1 1 | 61 | | 0.646777 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.121120 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.121120 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.128586 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.128586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.185748 Printed all double excitations greater than 0.074147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0212 % Double Excitation Contribution : 16.9788 % ||T1||/||T2|| : 2.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.365795 | | 2 2 | 1 1 | 56 | | 0.566677 | | 3 3 | 1 1 | 61 | | 0.566677 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.109938 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.109938 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.124758 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.228004 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.124758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.182232 Printed all double excitations greater than 0.082411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9625 % Double Excitation Contribution : 15.0375 % ||T1||/||T2|| : 2.3770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.851837 | | 2 2 | 1 1 | 56 | | -0.210344 | | 3 3 | 1 1 | 61 | | -0.210344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.077567 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.094419 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.170805 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.097370 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.170805 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.097370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.184350 Printed all double excitations greater than 0.077556 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= 0.279888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266366 7.248184 2 0.282591 7.689690 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= 0.282591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266333 7.247284 2 0.282531 7.688067 Converged root to diff. 0.000060 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.057606150545013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7705 % Double Excitation Contribution : 13.2295 % ||T1||/||T2|| : 2.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.648831 | | 3 3 | 1 1 | 61 | | 0.648831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.118309 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.118309 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.124116 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.124116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.186301 Printed all double excitations greater than 0.072745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1511 % Double Excitation Contribution : 15.8489 % ||T1||/||T2|| : 2.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.367333 | | 2 2 | 1 1 | 56 | | 0.571093 | | 3 3 | 1 1 | 61 | | 0.571093 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.106653 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.106653 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.119214 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.214890 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.119214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.183468 Printed all double excitations greater than 0.079621 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266523 7.252462 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266522 7.252446 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.073614925488087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8403 % Double Excitation Contribution : 13.1597 % ||T1||/||T2|| : 2.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.649106 | | 3 3 | 1 1 | 61 | | 0.649106 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.117976 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.117976 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.123472 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.123472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.186376 Printed all double excitations greater than 0.072553 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.281607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2570053982 6.9934726345 2 0.2645315760 7.1982703503 3 0.2769288598 7.5356176020 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.083132023237837 @@ 1 2 -124.075605845436385 @@ 1 3 -124.063208561670990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0187 % Double Excitation Contribution (+/-): 2.6844 % / 2.2970 % ||T1||/||T2|| : 4.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676526 | | 3 3 | 1 1 | 61 | | 0.676526 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061689 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.061270 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061689 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.061270 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.104495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7122 % Double Excitation Contribution (+/-): 1.4226 % / 3.8653 % ||T1||/||T2|| : 4.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.677639 | | 3 3 | 1 1 | 61 | | -0.677639 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.060934 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.063106 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.060934 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.063106 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.114913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3003 % / 1.2389 % ||T1||/||T2|| : 7.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.944002 | | 1 1 | 3 5 | 47 | | 0.280928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.026019 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025258 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.033808 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025258 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.033808 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.026085 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.026085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 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= 0.276929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257047 6.994614 2 0.264581 7.199613 3 0.276943 7.535994 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.063194722886749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0279 % Double Excitation Contribution (+/-): 2.6777 % / 2.2943 % ||T1||/||T2|| : 4.3718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676554 | | 3 3 | 1 1 | 61 | | 0.676554 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061641 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.061230 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061641 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.061230 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.104300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7219 % Double Excitation Contribution (+/-): 1.4203 % / 3.8578 % ||T1||/||T2|| : 4.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.677675 | | 3 3 | 1 1 | 61 | | -0.677675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.060886 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.063063 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.060886 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.063063 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.114714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3003 % / 1.2389 % ||T1||/||T2|| : 7.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.944001 | | 1 1 | 3 5 | 47 | | 0.280928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.026019 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025258 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.033808 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025258 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.033808 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.026085 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.026085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 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= 0.264581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257109 6.996304 2 0.264671 7.202067 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.075466305057773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0549 % Double Excitation Contribution (+/-): 2.6571 % / 2.2880 % ||T1||/||T2|| : 4.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676659 | | 3 3 | 1 1 | 61 | | 0.676659 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061497 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.061093 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061497 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.061093 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.103648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7502 % Double Excitation Contribution (+/-): 1.4141 % / 3.8357 % ||T1||/||T2|| : 4.2483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.677786 | | 3 3 | 1 1 | 61 | | -0.677786 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.060733 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.062921 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.060733 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.062921 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.114092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045825 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257164 6.997782 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.082973641844305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0713 % Double Excitation Contribution (+/-): 2.6450 % / 2.2836 % ||T1||/||T2|| : 4.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676722 | | 3 3 | 1 1 | 61 | | 0.676722 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061406 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.060997 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061406 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.060997 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.103280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044401 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.407234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126258987 5.7858450217 2 0.3727852729 10.1440032899 3 0.3945207683 10.7354562054 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.127511522767279 @@ 2 2 -123.967352148494882 @@ 2 3 -123.945616653126663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1376 % Double Excitation Contribution : 7.8624 % ||T1||/||T2|| : 3.4233 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 | | -0.207806 | | 2 1 | 1 5 | 21 | | 0.919104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084465 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074019 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086811 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064912 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.101686 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.062690 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2606 % Double Excitation Contribution : 26.7394 % ||T1||/||T2|| : 1.6552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.487304 | | 2 1 | 1 4 | 16 | | -0.671540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185255 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.115980 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.299546 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.159428 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.116576 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.117256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.171185 Printed all double excitations greater than 0.103420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1704 % Double Excitation Contribution : 19.8296 % ||T1||/||T2|| : 2.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.736615 | | 1 2 | 3 1 | 28 | | 0.193776 | | 2 1 | 1 4 | 16 | | 0.435676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101355 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.123398 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.106671 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.090830 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.138206 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.154249 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.166362 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.103688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.179076 Printed all double excitations greater than 0.089061 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= 0.394521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212674 5.787167 2 0.373008 10.150067 3 0.394663 10.739313 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= 0.394663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212674 5.787151 2 0.373006 10.149997 3 0.394661 10.739268 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.945476574331877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1561 % Double Excitation Contribution : 7.8439 % ||T1||/||T2|| : 3.4276 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 | | -0.207799 | | 2 1 | 1 5 | 21 | | 0.919201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084175 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073701 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086853 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064900 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.101563 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.062623 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191996 Printed all double excitations greater than 0.056014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4736 % Double Excitation Contribution : 26.5264 % ||T1||/||T2|| : 1.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.490841 | | 2 1 | 1 4 | 16 | | -0.670483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185041 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.115374 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.297560 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.157751 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.116982 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.116278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.171434 Printed all double excitations greater than 0.103007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2768 % Double Excitation Contribution : 19.7232 % ||T1||/||T2|| : 2.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.735428 | | 1 2 | 3 1 | 28 | | 0.193444 | | 2 1 | 1 4 | 16 | | 0.438734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102224 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.122747 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.105978 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.091165 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.137573 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.153547 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.164843 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.103338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.179195 Printed all double excitations greater than 0.088822 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= 0.373006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212756 5.789382 2 0.373370 10.159905 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= 0.373370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212754 5.789343 2 0.373363 10.159736 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.966773981095045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1866 % Double Excitation Contribution : 7.8134 % ||T1||/||T2|| : 3.4349 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 | | -0.207767 | | 2 1 | 1 5 | 21 | | 0.919363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.083694 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073165 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086920 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064887 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.101354 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.062526 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8204 % Double Excitation Contribution : 26.1796 % ||T1||/||T2|| : 1.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.496671 | | 2 1 | 1 4 | 16 | | -0.668658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.184776 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114410 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.294240 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.154994 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.117655 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.114626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.171838 Printed all double excitations greater than 0.102332 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213309 5.804435 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213309 5.804430 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.126828545434321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3831 % Double Excitation Contribution : 7.6169 % ||T1||/||T2|| : 3.4826 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 | | -0.207640 | | 2 1 | 1 5 | 21 | | 0.920391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080542 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069737 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087331 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064782 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099993 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.061879 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055197 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.372973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199035817 3.2627424303 2 0.3327203095 9.0537801767 3 0.3689087405 10.0385174759 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.220233839721431 @@ 2 2 -124.007417111923104 @@ 2 3 -123.971228680949451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0975 % Double Excitation Contribution (+/-): 0.1416 % / 0.7609 % ||T1||/||T2|| : 10.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963527 | | 2 1 | 2 5 | 22 | | -0.230247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023287 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027837 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023417 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2328 % Double Excitation Contribution (+/-): 2.2222 % / 7.5450 % ||T1||/||T2|| : 3.0395 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 | | 0.908813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080579 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.089641 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.120799 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.143443 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.118249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.189982 Printed all double excitations greater than 0.062505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8902 % Double Excitation Contribution (+/-): 1.4344 % / 5.6755 % ||T1||/||T2|| : 3.6146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.926868 | | 1 2 | 3 1 | 28 | | 0.242972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.074025 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.057502 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.066843 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.068335 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.083862 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.076161 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.078829 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.096144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053328 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= 0.368909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119909 3.262898 2 0.332800 9.055938 3 0.368950 10.039654 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.971186924717244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0980 % Double Excitation Contribution (+/-): 0.1415 % / 0.7605 % ||T1||/||T2|| : 10.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963529 | | 2 1 | 2 5 | 22 | | -0.230251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023262 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027846 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023399 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2853 % Double Excitation Contribution (+/-): 2.2052 % / 7.5095 % ||T1||/||T2|| : 3.0486 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 | | 0.909036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080643 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.089577 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.120159 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.142812 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.117714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9488 % Double Excitation Contribution (+/-): 1.4175 % / 5.6337 % ||T1||/||T2|| : 3.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.927083 | | 1 2 | 3 1 | 28 | | 0.242966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.073945 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.057425 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.066765 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.068061 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.083059 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.075446 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.078772 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.095313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.192820 Printed all double excitations greater than 0.053108 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= 0.332800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119968 3.264508 2 0.333455 9.073778 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= 0.333455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119968 3.264502 2 0.333456 9.073788 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.006681832652447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1042 % Double Excitation Contribution (+/-): 0.1401 % / 0.7557 % ||T1||/||T2|| : 10.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963519 | | 2 1 | 2 5 | 22 | | -0.230412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023038 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027835 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023211 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7245 % Double Excitation Contribution (+/-): 2.0632 % / 7.2123 % ||T1||/||T2|| : 3.1275 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 | | 0.910911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.081324 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.089180 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.114706 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.137444 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.112954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060912 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120273 3.272784 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120273 3.272783 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.219864871959047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1364 % Double Excitation Contribution (+/-): 0.1334 % / 0.7302 % ||T1||/||T2|| : 10.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963509 | | 2 1 | 2 5 | 22 | | -0.231081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021961 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027708 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.022074 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018586 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.407234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126258987 5.7858450217 2 0.3727852729 10.1440032899 3 0.3945207683 10.7354562054 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.127511522767279 @@ 3 2 -123.967352148494882 @@ 3 3 -123.945616653126663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1376 % Double Excitation Contribution : 7.8624 % ||T1||/||T2|| : 3.4233 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 | | -0.207806 | | 3 1 | 1 5 | 21 | | 0.919104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074019 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084465 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086811 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064912 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.101686 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.062690 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2606 % Double Excitation Contribution : 26.7394 % ||T1||/||T2|| : 1.6552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.487304 | | 3 1 | 1 4 | 16 | | -0.671540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185255 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.116576 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.159428 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.115980 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.299546 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.117256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.171185 Printed all double excitations greater than 0.103420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1704 % Double Excitation Contribution : 19.8296 % ||T1||/||T2|| : 2.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.736615 | | 1 3 | 3 1 | 30 | | 0.193776 | | 3 1 | 1 4 | 16 | | 0.435676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101355 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.154249 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.106671 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.138206 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.090830 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.123398 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.103688 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.166362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.179076 Printed all double excitations greater than 0.089061 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= 0.394521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212674 5.787167 2 0.373008 10.150067 3 0.394663 10.739313 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= 0.394663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212674 5.787151 2 0.373006 10.149997 3 0.394661 10.739268 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.945476574331877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1561 % Double Excitation Contribution : 7.8439 % ||T1||/||T2|| : 3.4276 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 | | -0.207799 | | 3 1 | 1 5 | 21 | | 0.919201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073701 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084175 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086853 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064900 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.101563 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.062623 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191996 Printed all double excitations greater than 0.056014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4736 % Double Excitation Contribution : 26.5264 % ||T1||/||T2|| : 1.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.490841 | | 3 1 | 1 4 | 16 | | -0.670483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185041 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.116982 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.157751 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.115374 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.297560 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.116278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.171434 Printed all double excitations greater than 0.103007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2768 % Double Excitation Contribution : 19.7232 % ||T1||/||T2|| : 2.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.735428 | | 1 3 | 3 1 | 30 | | 0.193444 | | 3 1 | 1 4 | 16 | | 0.438734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102224 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.153547 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.105978 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.137573 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.091165 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.122747 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.103338 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.164843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.179195 Printed all double excitations greater than 0.088822 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= 0.373006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212756 5.789382 2 0.373370 10.159905 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= 0.373370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212754 5.789343 2 0.373363 10.159736 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.966773981095045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1866 % Double Excitation Contribution : 7.8134 % ||T1||/||T2|| : 3.4349 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 | | -0.207767 | | 3 1 | 1 5 | 21 | | 0.919363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073165 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.083694 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086920 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064887 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.101354 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.062526 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8204 % Double Excitation Contribution : 26.1796 % ||T1||/||T2|| : 1.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.496671 | | 3 1 | 1 4 | 16 | | -0.668658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.184776 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.117655 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.154994 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114410 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.294240 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.114626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.171838 Printed all double excitations greater than 0.102332 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213309 5.804435 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213309 5.804430 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.126828545434321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3831 % Double Excitation Contribution : 7.6169 % ||T1||/||T2|| : 3.4826 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 | | -0.207640 | | 3 1 | 1 5 | 21 | | 0.920391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069737 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080542 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087331 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064782 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099993 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.061879 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055197 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.372973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199035817 3.2627424303 2 0.3327203095 9.0537801767 3 0.3689087405 10.0385174759 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.220233839721431 @@ 3 2 -124.007417111923104 @@ 3 3 -123.971228680949451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0975 % Double Excitation Contribution (+/-): 0.1416 % / 0.7609 % ||T1||/||T2|| : 10.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963527 | | 3 1 | 2 5 | 22 | | -0.230247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023287 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027837 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023417 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2328 % Double Excitation Contribution (+/-): 2.2222 % / 7.5450 % ||T1||/||T2|| : 3.0395 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 | | 0.908813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080579 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.143443 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.089641 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.120799 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.118249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.189982 Printed all double excitations greater than 0.062505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8902 % Double Excitation Contribution (+/-): 1.4344 % / 5.6755 % ||T1||/||T2|| : 3.6146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.926868 | | 1 3 | 3 1 | 30 | | 0.242972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.078829 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.066843 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.076161 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.068335 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.074025 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.083862 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.096144 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.057502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053328 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= 0.368909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119909 3.262898 2 0.332800 9.055938 3 0.368950 10.039654 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.971186924717244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0980 % Double Excitation Contribution (+/-): 0.1415 % / 0.7605 % ||T1||/||T2|| : 10.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963529 | | 3 1 | 2 5 | 22 | | -0.230251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023262 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027846 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023399 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2853 % Double Excitation Contribution (+/-): 2.2052 % / 7.5095 % ||T1||/||T2|| : 3.0486 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 | | 0.909036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080643 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.142812 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.089577 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.120159 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.117714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9488 % Double Excitation Contribution (+/-): 1.4175 % / 5.6337 % ||T1||/||T2|| : 3.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.927083 | | 1 3 | 3 1 | 30 | | 0.242966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.078772 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.066765 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.075446 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.068061 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.073945 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.083059 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.095313 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.057425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.192820 Printed all double excitations greater than 0.053108 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= 0.332800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119968 3.264508 2 0.333455 9.073778 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= 0.333455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119968 3.264502 2 0.333456 9.073788 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.006681832652447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1042 % Double Excitation Contribution (+/-): 0.1401 % / 0.7557 % ||T1||/||T2|| : 10.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963519 | | 3 1 | 2 5 | 22 | | -0.230412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023038 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027835 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023211 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7245 % Double Excitation Contribution (+/-): 2.0632 % / 7.2123 % ||T1||/||T2|| : 3.1275 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 | | 0.910911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.081324 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.137444 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.089180 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.114706 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.112954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060912 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120273 3.272784 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120273 3.272783 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.219864871959047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1364 % Double Excitation Contribution (+/-): 0.1334 % / 0.7302 % ||T1||/||T2|| : 10.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963509 | | 3 1 | 2 5 | 22 | | -0.231081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021961 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027708 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.022074 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018586 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.425676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2644406649 7.1957965346 2 0.2681345670 7.2963127219 3 0.3822020453 10.4002467010 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.075696756490373 @@ 4 2 -124.072002854463562 @@ 4 3 -123.957935376120403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7009 % Double Excitation Contribution : 17.2991 % ||T1||/||T2|| : 2.1865 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 | 16 | | 0.633265 | | 3 2 | 1 1 | 11 | | 0.633265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.107148 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.130747 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.119829 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.125174 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.125174 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.119829 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.130747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.181880 Printed all double excitations greater than 0.083184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4524 % Double Excitation Contribution : 15.5476 % ||T1||/||T2|| : 2.3306 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 | 16 | | -0.640021 | | 3 2 | 1 1 | 11 | | 0.640021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124411 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.121147 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.124411 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.124411 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.121147 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.124411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.183796 Printed all double excitations greater than 0.078861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9323 % Double Excitation Contribution : 96.0677 % ||T1||/||T2|| : 0.2023 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 | 16 | | 0.082894 | | 3 2 | 1 1 | 11 | | 0.082894 | | 4 1 | 1 5 | 9 | | 0.157996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.925546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.039660 Printed all double excitations greater than 0.196028 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= 0.382202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265061 7.212673 2 0.268698 7.311631 3 0.383221 10.427965 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= 0.383221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265043 7.212200 2 0.268682 7.311213 3 0.383197 10.427331 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.956940044560440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0186 % Double Excitation Contribution : 16.9814 % ||T1||/||T2|| : 2.2111 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 | 16 | | 0.634534 | | 3 2 | 1 1 | 11 | | 0.634534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.106407 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128839 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.118699 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123195 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.123195 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.118699 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.182229 Printed all double excitations greater than 0.082417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7680 % Double Excitation Contribution : 15.2320 % ||T1||/||T2|| : 2.3591 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 | 16 | | -0.641270 | | 3 2 | 1 1 | 11 | | 0.641270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122308 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.120055 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122308 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122308 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.120055 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.184139 Printed all double excitations greater than 0.078056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9585 % Double Excitation Contribution : 96.0415 % ||T1||/||T2|| : 0.2030 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 | 16 | | 0.083155 | | 3 2 | 1 1 | 11 | | 0.083155 | | 4 1 | 1 5 | 9 | | 0.158597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.925663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.039792 Printed all double excitations greater than 0.196002 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= 0.268682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266498 7.251778 2 0.270012 7.347409 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= 0.270012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266481 7.251328 2 0.269996 7.346966 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.070141381962628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7646 % Double Excitation Contribution : 16.2354 % ||T1||/||T2|| : 2.2714 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 | 16 | | 0.637505 | | 3 2 | 1 1 | 11 | | 0.637505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.104662 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124322 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.115916 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118524 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118524 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.115916 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.183046 Printed all double excitations greater than 0.080586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5057 % Double Excitation Contribution : 14.4943 % ||T1||/||T2|| : 2.4288 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 | 16 | | -0.644180 | | 3 2 | 1 1 | 11 | | 0.644180 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117357 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.117368 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.117357 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.117357 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.117368 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.117357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.184939 Printed all double excitations greater than 0.076143 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266523 7.252466 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.073614204577751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7844 % Double Excitation Contribution : 16.2156 % ||T1||/||T2|| : 2.2731 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 | 16 | | 0.637583 | | 3 2 | 1 1 | 11 | | 0.637583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.104632 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124194 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.115865 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118394 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118394 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.115865 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.183068 Printed all double excitations greater than 0.080537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.392830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634557283 7.1689950455 2 0.2651492685 7.2150786194 3 0.3356064412 9.1323158157 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.076681693124883 @@ 4 2 -124.074988152890924 @@ 4 3 -124.004530980206823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4258 % Double Excitation Contribution (+/-): 1.4842 % / 4.0900 % ||T1||/||T2|| : 4.1158 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 | 16 | | 0.676496 | | 3 2 | 1 1 | 11 | | 0.676496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063122 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.062400 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.064649 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057667 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057667 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.062400 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.064649 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3939 % Double Excitation Contribution (+/-): 1.5652 % / 5.0409 % ||T1||/||T2|| : 3.7600 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 | 16 | | -0.673106 | | 3 2 | 1 1 | 11 | | 0.673106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.079474 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067531 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.063539 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.064842 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.058964 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.058964 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.063539 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.064842 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.067531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.193281 Printed all double excitations greater than 0.051405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9840 % Double Excitation Contribution (+/-): 7.8211 % / 81.1949 % ||T1||/||T2|| : 0.3513 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 | 16 | | -0.230825 | | 3 2 | 1 1 | 11 | | 0.230825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.260093 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.830775 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.189598 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.189598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.066284 Printed all double excitations greater than 0.188697 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= 0.335606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264032 7.184665 2 0.265845 7.234001 3 0.337339 9.179457 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= 0.337339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264007 7.183995 2 0.265819 7.233296 3 0.337288 9.178074 Converged root to diff. 0.000051 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.002849397839412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5759 % Double Excitation Contribution (+/-): 1.4516 % / 3.9725 % ||T1||/||T2|| : 4.1757 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 | 16 | | 0.677094 | | 3 2 | 1 1 | 11 | | 0.677094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061618 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.061616 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.063866 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.056087 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056087 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.061616 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.063866 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.061618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5706 % Double Excitation Contribution (+/-): 1.5280 % / 4.9015 % ||T1||/||T2|| : 3.8149 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 | 16 | | -0.673808 | | 3 2 | 1 1 | 11 | | 0.673808 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.078098 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066123 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.062694 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.064038 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057445 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.057445 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.062694 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.064038 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.066123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193464 Printed all double excitations greater than 0.050713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9422 % Double Excitation Contribution (+/-): 7.6955 % / 81.3623 % ||T1||/||T2|| : 0.3505 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 | 16 | | -0.230423 | | 3 2 | 1 1 | 11 | | 0.230423 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.257933 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.832604 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.190130 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.190130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.066158 Printed all double excitations greater than 0.188741 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= 0.265819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264672 7.202092 2 0.266618 7.255042 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= 0.266618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264679 7.202281 2 0.266625 7.255226 Converged root to diff. -0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.073512756332477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7478 % Double Excitation Contribution (+/-): 1.4142 % / 3.8380 % ||T1||/||T2|| : 4.2473 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 | 16 | | 0.677780 | | 3 2 | 1 1 | 11 | | 0.677780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059884 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.060721 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.062948 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054265 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054265 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.060721 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.062948 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7731 % Double Excitation Contribution (+/-): 1.4860 % / 4.7409 % ||T1||/||T2|| : 3.8806 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 | 16 | | -0.674609 | | 3 2 | 1 1 | 11 | | 0.674609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.076538 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064486 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.061756 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.063028 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.055702 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.055702 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.061756 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.063028 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.064486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049908 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264662 7.201824 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.075475262048613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7478 % Double Excitation Contribution (+/-): 1.4142 % / 3.8380 % ||T1||/||T2|| : 4.2473 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 | 16 | | 0.677780 | | 3 2 | 1 1 | 11 | | 0.677780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059884 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.060721 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.062948 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054265 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054265 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.060721 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.062948 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045835 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0459946089 Total MP2 energy: -124.3126520501 Total CC2 energy: -124.3236290780 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2551541 | 6.94309 | 55999.841 | 92.01 | | ^1A1 | 2 | 0.2613762 | 7.11241 | 57365.452 | 89.38 | | ^1A1 | 3 | 0.3835222 | 10.43617 | 84173.392 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2446072 | 6.65610 | 53685.075 | 97.00 | | ^3A1 | 2 | 0.2520134 | 6.85763 | 55310.553 | 96.75 | | ^3A1 | 3 | 0.2763882 | 7.52091 | 60660.206 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2116938 | 5.76048 | 46461.423 | 95.62 | | ^1B1 | 2 | 0.3882771 | 10.56556 | 85216.976 | 92.71 | | ^1B1 | 3 | 0.4046782 | 11.01185 | 88816.605 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1098664 | 2.98962 | 24112.880 | 99.55 | | ^3B1 | 2 | 0.3412401 | 9.28561 | 74893.534 | 97.39 | | ^3B1 | 3 | 0.3735826 | 10.16570 | 81991.904 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2116938 | 5.76048 | 46461.423 | 95.62 | | ^1B2 | 2 | 0.3882771 | 10.56556 | 85216.976 | 92.71 | | ^1B2 | 3 | 0.4046782 | 11.01185 | 88816.605 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1098664 | 2.98962 | 24112.880 | 99.55 | | ^3B2 | 2 | 0.3412401 | 9.28561 | 74893.534 | 97.39 | | ^3B2 | 3 | 0.3735826 | 10.16570 | 81991.904 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2551539 | 6.94309 | 55999.813 | 89.67 | | ^1A2 | 2 | 0.2570213 | 6.99390 | 56409.650 | 90.46 | | ^1A2 | 3 | 0.6555843 | 17.83936 | 143884.126 | 89.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2520110 | 6.85757 | 55310.028 | 96.75 | | ^3A2 | 2 | 0.2560239 | 6.96676 | 56190.746 | 96.48 | | ^3A2 | 3 | 0.6571007 | 17.88062 | 144216.932 | 95.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0684750241 2 ^1A1 -124.0622528447 3 ^1A1 -123.9401068810 1 ^3A1 -124.0790218765 2 ^3A1 -124.0716156537 3 ^3A1 -124.0472408422 1 ^1B1 -124.1119352574 2 ^1B1 -123.9353519639 3 ^1B1 -123.9189508475 1 ^3B1 -124.2137627132 2 ^3B1 -123.9823890276 3 ^3B1 -123.9500464705 1 ^1B2 -124.1119352574 2 ^1B2 -123.9353519639 3 ^1B2 -123.9189508475 1 ^3B2 -124.2137627132 2 ^3B2 -123.9823890276 3 ^3B2 -123.9500464705 1 ^1A2 -124.0684751543 2 ^1A2 -124.0666077972 3 ^1A2 -123.6680447567 1 ^3A2 -124.0716180430 2 ^3A2 -124.0676051991 3 ^3A2 -123.6665283786 Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3236290780 Total CCSD energy: -124.3291980742 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2794875 | 7.60524 | 61340.405 | 92.40 | | ^1A1 | 2 | 0.3070955 | 8.35649 | 67399.663 | 92.99 | | ^1A1 | 3 | 0.3957339 | 10.76847 | 86853.548 | 90.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2641907 | 7.18899 | 57983.157 | 97.54 | | ^3A1 | 2 | 0.2743212 | 7.46466 | 60206.536 | 97.41 | | ^3A1 | 3 | 0.2816069 | 7.66291 | 61805.566 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2147866 | 5.84464 | 47140.217 | 93.93 | | ^1B1 | 2 | 0.3880357 | 10.55899 | 85163.989 | 89.95 | | ^1B1 | 3 | 0.4072340 | 11.08140 | 89377.532 | 89.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1188200 | 3.23326 | 26077.973 | 99.36 | | ^3B1 | 2 | 0.3466365 | 9.43246 | 76077.915 | 97.00 | | ^3B1 | 3 | 0.3729725 | 10.14910 | 81858.007 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2147866 | 5.84464 | 47140.217 | 93.93 | | ^1B2 | 2 | 0.3880357 | 10.55899 | 85163.989 | 89.95 | | ^1B2 | 3 | 0.4072340 | 11.08140 | 89377.532 | 89.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1188200 | 3.23326 | 26077.973 | 99.36 | | ^3B2 | 2 | 0.3466365 | 9.43246 | 76077.915 | 97.00 | | ^3B2 | 3 | 0.3729725 | 10.14910 | 81858.007 | 97.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2794843 | 7.60516 | 61339.722 | 91.05 | | ^1A2 | 2 | 0.2821126 | 7.67667 | 61916.552 | 92.67 | | ^1A2 | 3 | 0.4256765 | 11.58325 | 93425.186 | 4.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2743245 | 7.46475 | 60207.259 | 97.41 | | ^3A2 | 2 | 0.2783060 | 7.57309 | 61081.097 | 96.82 | | ^3A2 | 3 | 0.3928295 | 10.68944 | 86216.115 | 8.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0497106239 2 ^1A1 -124.0221026124 3 ^1A1 -123.9334641868 1 ^3A1 -124.0650073678 2 ^3A1 -124.0548769093 3 ^3A1 -124.0475911946 1 ^1B1 -124.1144114392 2 ^1B1 -123.9411623855 3 ^1B1 -123.9219640724 1 ^3B1 -124.2103780837 2 ^3B1 -123.9825615848 3 ^3B1 -123.9562255480 1 ^1B2 -124.1144114392 2 ^1B2 -123.9411623855 3 ^1B2 -123.9219640724 1 ^3B2 -124.2103780837 2 ^3B2 -123.9825615848 3 ^3B2 -123.9562255480 1 ^1A2 -124.0497137348 2 ^1A2 -124.0470855017 3 ^1A2 -123.9035216010 1 ^3A2 -124.0548736137 2 ^3A2 -124.0508921181 3 ^3A2 -123.9363685463 Total SCF energy: -124.0459946089 Total RSTAR energy: -124.3291980742 Total CC3 energy: -124.3401374214 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2665225 | 7.25245 | 58494.926 | 86.84 | | ^1A1 | 2 | 0.2825313 | 7.68807 | 62008.446 | 84.15 | | ^1A1 | 3 | 0.3859998 | 10.50359 | 84717.170 | 84.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2571638 | 6.99778 | 56440.925 | 95.07 | | ^3A1 | 2 | 0.2646711 | 7.20207 | 58088.595 | 94.75 | | ^3A1 | 3 | 0.2769427 | 7.53599 | 60781.896 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2133089 | 5.80443 | 46815.886 | 92.38 | | ^1B1 | 2 | 0.3733634 | 10.15974 | 81943.803 | 73.82 | | ^1B1 | 3 | 0.3946608 | 10.73927 | 86618.043 | 80.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1202725 | 3.27278 | 26396.773 | 99.14 | | ^3B1 | 2 | 0.3334556 | 9.07379 | 73185.042 | 90.72 | | ^3B1 | 3 | 0.3689505 | 10.03965 | 80975.274 | 92.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2133089 | 5.80443 | 46815.886 | 92.38 | | ^1B2 | 2 | 0.3733634 | 10.15974 | 81943.803 | 73.82 | | ^1B2 | 3 | 0.3946608 | 10.73927 | 86618.043 | 80.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1202725 | 3.27278 | 26396.773 | 99.14 | | ^3B2 | 2 | 0.3334556 | 9.07379 | 73185.042 | 90.72 | | ^3B2 | 3 | 0.3689505 | 10.03965 | 80975.274 | 92.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2665232 | 7.25247 | 58495.084 | 83.78 | | ^1A2 | 2 | 0.2699960 | 7.34697 | 59257.281 | 85.51 | | ^1A2 | 3 | 0.3831974 | 10.42733 | 84102.102 | 3.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2646622 | 7.20182 | 58086.629 | 94.75 | | ^3A2 | 2 | 0.2666247 | 7.25523 | 58517.350 | 93.77 | | ^3A2 | 3 | 0.3372880 | 9.17807 | 74026.164 | 10.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0736149255 2 ^1A1 -124.0576061505 3 ^1A1 -123.9541375893 1 ^3A1 -124.0829736418 2 ^3A1 -124.0754663051 3 ^3A1 -124.0631947229 1 ^1B1 -124.1268285454 2 ^1B1 -123.9667739811 3 ^1B1 -123.9454765743 1 ^3B1 -124.2198648720 2 ^3B1 -124.0066818327 3 ^3B1 -123.9711869247 1 ^1B2 -124.1268285454 2 ^1B2 -123.9667739811 3 ^1B2 -123.9454765743 1 ^3B2 -124.2198648720 2 ^3B2 -124.0066818327 3 ^3B2 -123.9711869247 1 ^1A2 -124.0736142046 2 ^1A2 -124.0701413820 3 ^1A2 -123.9569400446 1 ^3A2 -124.0754752620 2 ^3A2 -124.0735127563 3 ^3A2 -124.0028493978 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1648.508 220.195 Date and time (Linux) : Wed Oct 9 15:37:52 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 29 seconds Total wall time used in DALTON: 3 minutes 40 seconds Date and time (Linux) : Wed Oct 9 15:37:52 2019 Host name : nazare076.cluster