************************************************************************ *************** 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 15:39:38 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.24740073 Isotope 1 5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.563386 0.000000 1.000000 0.000000 IC 22.563386 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22398.19 MHz ( 0.747123 cm-1) @ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167 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: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383153 -7.696031 -1.631008 -0.787356 -0.441222 -0.246330 Huckel EWMO eigenvalues for symmetry : 2 -0.741550 -0.298350 Huckel EWMO eigenvalues for symmetry : 3 -0.741550 -0.298350 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:38 2019 Host name : nazare066.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 -Implicit frozen core calculation -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 -123.919422237 1.27D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.989313 @ MULPOP B 0.66; F -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.986362381 7.10D-01 -6.69D-02 5 1 1 0 Virial theorem: -V/T = 2.013472 @ MULPOP B 0.43; F -0.43; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.005984126 1.09D-01 -1.96D-02 5 1 1 0 Virial theorem: -V/T = 2.004340 @ MULPOP B 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.008176489 4.71D-02 -2.19D-03 5 1 1 0 Virial theorem: -V/T = 2.003810 @ MULPOP B 0.51; F -0.51; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.008832529 1.85D-02 -6.56D-04 5 1 1 0 Virial theorem: -V/T = 2.003869 @ MULPOP B 0.51; F -0.51; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.008949849 2.66D-03 -1.17D-04 5 1 1 0 Virial theorem: -V/T = 2.003860 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -124.008951482 3.51D-04 -1.63D-06 5 1 1 0 Virial theorem: -V/T = 2.003844 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -124.008951503 6.06D-05 -2.09D-08 5 1 1 0 Virial theorem: -V/T = 2.003845 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -124.008951503 6.19D-06 -3.17D-10 5 1 1 0 Virial theorem: -V/T = 2.003845 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -124.008951503 1.27D-06 -5.20D-12 5 1 1 0 Virial theorem: -V/T = 2.003845 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 11 -124.008951503 2.97D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.008951502982 2.97D-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 -26.23933042 -7.82082785 -1.47840748 -0.64850165 -0.46037136 0.14995881 0.40350341 0.45929193 0.84910349 1.03461194 1.60754623 1.62571901 2.26305401 4.05793394 4.21542496 8.09349473 2 B1 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154 4.08664089 3 B2 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154 4.08664089 4 A2 0.84910349 4.05793394 E(LUMO) : 0.03023529 au (symmetry 3) - E(HOMO) : -0.46037136 au (symmetry 1) ------------------------------------------ gap : 0.49060664 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.008951502982 @ Nuclear repulsion: 13.235294117647 @ Electronic energy: -137.244245620629 @ Final gradient norm: 0.000000297089 Date and time (Linux) : Wed Oct 9 15:39:38 2019 Host name : nazare066.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 -0.0001 0.9997 -0.0039 -0.0202 -0.0137 0.0149 -0.5997 2 B :s -0.0001 -0.0006 0.0670 -0.7386 -0.8027 0.3686 -2.6026 3 B :s 0.0005 0.0032 -0.0110 0.1858 -0.0023 -0.0024 3.5494 4 B :pz 0.0004 0.0032 0.0576 -0.1454 0.4299 0.6483 0.5702 5 B :pz 0.0003 -0.0021 -0.0117 0.0789 -0.0724 0.4929 -0.5042 6 B :dxx -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670 7 B :dyy -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670 8 B :dzz 0.0002 -0.0004 0.0078 -0.0156 0.0251 -0.0201 -0.1955 9 F :s 1.0004 0.0001 -0.0072 0.0037 -0.0021 0.0190 0.0001 10 F :s 0.0030 0.0005 0.9506 0.1645 0.0094 -0.1730 -0.0682 11 F :s -0.0014 -0.0008 0.0264 0.0315 0.0161 -0.3734 -0.1184 12 F :pz -0.0008 -0.0006 -0.0303 0.6696 -0.5145 0.3798 0.0076 13 F :pz 0.0010 0.0011 -0.0034 0.0271 -0.0431 0.1345 0.0273 16 F :dzz -0.0006 -0.0000 0.0003 -0.0079 0.0024 0.0104 -0.0017 Orbital 8 9 10 11 12 13 14 1 B :s -0.2373 0.0000 -0.0452 0.1292 -0.1204 0.0939 0.0000 2 B :s -1.1007 0.0000 0.0583 2.4327 -0.6487 0.3315 0.0000 3 B :s 1.3833 -0.0000 0.4577 0.3184 0.4320 -0.7327 -0.0000 4 B :pz -1.5409 0.0000 0.2311 -0.2127 -0.4537 -0.5161 0.0000 5 B :pz 1.8263 -0.0000 0.1897 0.0757 0.3779 -0.3390 -0.0000 6 B :dxx -0.0554 -0.4999 -0.3892 -0.7417 -0.0074 0.1021 0.0110 7 B :dyy -0.0554 0.4999 -0.3892 -0.7417 -0.0074 0.1021 -0.0110 8 B :dzz -0.0144 0.0000 0.6096 -0.8884 0.0748 -0.4164 -0.0000 9 F :s 0.0355 0.0000 -0.0394 0.0259 0.1642 -0.6619 0.0000 10 F :s 0.0558 0.0000 -0.4164 0.1911 0.7164 -2.6832 0.0000 11 F :s -0.4950 -0.0000 -0.1048 -0.0945 -0.9806 4.0706 -0.0000 12 F :pz -0.3028 -0.0000 0.0549 0.0555 1.2931 0.4875 0.0000 13 F :pz 0.1177 0.0000 0.4970 -0.4032 -1.6285 -1.1282 -0.0000 14 F :dxx 0.0176 -0.0039 -0.0125 0.0099 0.0492 -0.1169 -0.5000 15 F :dyy 0.0176 0.0039 -0.0125 0.0099 0.0492 -0.1169 0.5000 16 F :dzz 0.0022 -0.0000 -0.0018 -0.0065 0.0321 -0.1890 -0.0000 Orbital 15 2 B :s 0.0814 3 B :s 0.1005 4 B :pz -0.3148 5 B :pz 0.0761 6 B :dxx -0.0235 7 B :dyy -0.0235 8 B :dzz -0.2567 9 F :s -0.1158 10 F :s -0.4799 11 F :s 0.6867 12 F :pz 0.1193 13 F :pz -0.3607 14 F :dxx -0.2912 15 F :dyy -0.2912 16 F :dzz 0.5874 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280 2 B :px -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182 3 B :dxz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220 4 F :px -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464 5 F :px -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823 6 F :dxz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280 2 B :py -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182 3 B :dyz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220 4 F :py -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464 5 F :py -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823 6 F :dyz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9999 -0.0220 2 F :dxy -0.0079 1.0001 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 15:39:38 2019 Host name : nazare066.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2393 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8208 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.2712127986596329 Iter. 1: Coupled cluster CC2 energy : -124.2702779715758510 Iter. 2: Coupled cluster CC2 energy : -124.2780846119458289 Iter. 3: Coupled cluster CC2 energy : -124.2834588681827483 Iter. 4: Coupled cluster CC2 energy : -124.2852706717487195 Iter. 5: Coupled cluster CC2 energy : -124.2857326062348733 Iter. 6: Coupled cluster CC2 energy : -124.2857894190418335 Iter. 7: Coupled cluster CC2 energy : -124.2859033652915883 Iter. 8: Coupled cluster CC2 energy : -124.2858978184083156 Iter. 9: Coupled cluster CC2 energy : -124.2858948317271341 Iter. 10: Coupled cluster CC2 energy : -124.2858966757608670 Iter. 11: Coupled cluster CC2 energy : -124.2858956001075654 Iter. 12: Coupled cluster CC2 energy : -124.2858955479479732 Iter. 13: Coupled cluster CC2 energy : -124.2858953921788583 Iter. 14: Coupled cluster CC2 energy : -124.2858950666467166 Iter. 15: Coupled cluster CC2 energy : -124.2858950070228445 Iter. 16: Coupled cluster CC2 energy : -124.2858949699151054 Iter. 17: Coupled cluster CC2 energy : -124.2858949706663907 CC2 energy converged to within 0.10D-07 is -124.285894970666 Final 2-norm of the CC vector function: 4.26827710D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0089515030 Total MP2 energy: -124.2712127987 Total CC2 energy: -124.2858949707 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1911221469 5.2006981711 2 0.1924638607 5.2372080590 3 0.3501068801 9.5268928289 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.094772823737671 @@ 1 2 -124.093431110006051 @@ 1 3 -123.935788090568224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6419 % Double Excitation Contribution : 13.3581 % ||T1||/||T2|| : 2.5468 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 | 34 | | 0.638485 | | 3 3 | 1 1 | 39 | | 0.638485 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.087698 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.087698 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.123904 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.209114 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.123904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.186163 Printed all double excitations greater than 0.073097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0536 % Double Excitation Contribution : 9.9464 % ||T1||/||T2|| : 3.0090 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 | 34 | | 0.663890 | | 3 3 | 1 1 | 39 | | -0.663890 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.072064 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.093281 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.072064 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.093281 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.127788 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.127788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.189793 Printed all double excitations greater than 0.063076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7040 % Double Excitation Contribution : 6.2960 % ||T1||/||T2|| : 3.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.927531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.099028 | | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.052003 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.090770 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.090770 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.061782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.193602 Printed all double excitations greater than 0.050184 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870539523 5.0899969653 2 0.1919375042 5.2228851719 3 0.2335002475 6.3538649477 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.098841018320499 @@ 1 2 -124.093957466434901 @@ 1 3 -124.052394723173023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1143 % Double Excitation Contribution (+/-): 2.2299 % / 1.6558 % ||T1||/||T2|| : 4.9735 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 | 34 | | 0.684362 | | 3 3 | 1 1 | 39 | | 0.684362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.049709 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.045768 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.049709 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.045768 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.099687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8160 % Double Excitation Contribution (+/-): 1.2154 % / 2.9686 % ||T1||/||T2|| : 4.7854 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 | 34 | | -0.684819 | | 3 3 | 1 1 | 39 | | 0.684819 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.048802 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047913 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.048802 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.047913 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.110799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0710 % Double Excitation Contribution (+/-): 0.2790 % / 0.6500 % ||T1||/||T2|| : 10.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.959757 | | 1 1 | 3 3 | 25 | | -0.227278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.020180 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027185 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.032959 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027185 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.032959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885021383 5.1294041099 2 0.3063962402 8.3374658114 3 0.3639008917 9.9022469781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.097392832356633 @@ 2 2 -123.979498730511224 @@ 2 3 -123.921994078975615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9791 % Double Excitation Contribution : 7.0209 % ||T1||/||T2|| : 3.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.281762 | | 2 1 | 1 3 | 11 | | 0.906973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.064732 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.104997 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086942 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098625 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.057536 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.059807 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192851 Printed all double excitations greater than 0.052994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0859 % Double Excitation Contribution : 8.9141 % ||T1||/||T2|| : 3.1966 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 | 16 | | 0.932096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.083925 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.145562 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.121943 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.116239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8898 % Double Excitation Contribution : 7.1102 % ||T1||/||T2|| : 3.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.889685 | | 2 1 | 1 3 | 11 | | 0.317326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.061239 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.060993 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.106150 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.063561 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.101332 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.083977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053330 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065529696 2.8994537951 2 0.2795438720 7.6067757057 3 0.2929103168 7.9704951707 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.179342001045839 @@ 2 2 -124.006351098624293 @@ 2 3 -123.992984653821836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2671 % Double Excitation Contribution (+/-): 0.1742 % / 0.5588 % ||T1||/||T2|| : 11.6377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959675 | | 2 1 | 2 3 | 12 | | -0.217695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019110 | | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.019636 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020843 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025817 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.020342 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.018516 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1891 % Double Excitation Contribution (+/-): 0.7080 % / 2.1028 % ||T1||/||T2|| : 5.8801 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 | 16 | | -0.531481 | | 2 1 | 1 2 | 6 | | 0.797268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.038854 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.039374 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.039833 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040739 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.035603 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.033538 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.040234 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.035307 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0984 % Double Excitation Contribution (+/-): 0.6816 % / 2.2200 % ||T1||/||T2|| : 5.7848 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 | 16 | | 0.846006 | | 2 1 | 1 2 | 6 | | 0.464706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | (-) 657 | -0.034761 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.062991 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047923 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.054171 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.044080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034068 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885021383 5.1294041099 2 0.3063962402 8.3374658114 3 0.3639008917 9.9022469781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.097392832356633 @@ 3 2 -123.979498730511224 @@ 3 3 -123.921994078975629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9791 % Double Excitation Contribution : 7.0209 % ||T1||/||T2|| : 3.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.281762 | | 3 1 | 1 3 | 11 | | 0.906973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.064732 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.104997 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098625 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.054043 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.086942 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.057536 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.059807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192851 Printed all double excitations greater than 0.052994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0859 % Double Excitation Contribution : 8.9141 % ||T1||/||T2|| : 3.1966 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 | 18 | | 0.932096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.083925 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.121943 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.145562 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.116239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8898 % Double Excitation Contribution : 7.1102 % ||T1||/||T2|| : 3.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.889685 | | 3 1 | 1 3 | 11 | | 0.317326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.061239 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.063561 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.106150 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.083977 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.060993 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.101332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053330 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065529696 2.8994537951 2 0.2795438720 7.6067757057 3 0.2929103168 7.9704951707 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.179342001045853 @@ 3 2 -124.006351098624293 @@ 3 3 -123.992984653821836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2671 % Double Excitation Contribution (+/-): 0.1742 % / 0.5588 % ||T1||/||T2|| : 11.6377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959675 | | 3 1 | 2 3 | 12 | | -0.217695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019110 | | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.019636 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020342 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025817 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.018516 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.019096 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1891 % Double Excitation Contribution (+/-): 0.7080 % / 2.1028 % ||T1||/||T2|| : 5.8801 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 | 18 | | -0.531481 | | 3 1 | 1 2 | 6 | | 0.797268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.038854 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.040234 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040739 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.033538 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.035603 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039512 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.039833 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.035307 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.039374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0984 % Double Excitation Contribution (+/-): 0.6816 % / 2.2200 % ||T1||/||T2|| : 5.7848 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 | 18 | | 0.846006 | | 3 1 | 1 2 | 6 | | 0.464706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | (-) 743 | -0.034761 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.054171 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.062991 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.044080 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034068 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924646075 5.2372283827 2 0.1948187746 5.3012885282 3 0.6019244098 16.3791963802 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.093430363121527 @@ 4 2 -124.091076196020737 @@ 4 3 -123.683970560875025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1451 % Double Excitation Contribution : 12.8549 % ||T1||/||T2|| : 2.6037 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 | 12 | | 0.653081 | | 3 2 | 1 1 | 7 | | 0.653081 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.130207 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.091765 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.121222 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.121222 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.091765 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.130207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.186703 Printed all double excitations greater than 0.071707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0513 % Double Excitation Contribution : 11.9487 % ||T1||/||T2|| : 2.7146 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 | 12 | | 0.656462 | | 3 2 | 1 1 | 7 | | -0.656462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.116656 | | 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | 0.071339 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.092369 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.116656 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116656 | | 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | -0.071339 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.092369 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.116656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.187671 Printed all double excitations greater than 0.069134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9748 % Double Excitation Contribution : 13.0252 % ||T1||/||T2|| : 2.5841 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 | 13 | | 0.650757 | | 3 2 | 2 1 | 8 | | 0.650757 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | -0.095793 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.116824 | | 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.073405 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.126156 | | 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.073405 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.116824 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | -0.095793 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.126156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.186521 Printed all double excitations greater than 0.072181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919371701 5.2228760788 2 0.1940113101 5.2793163003 3 0.6032784779 16.4160424485 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.093957800600435 @@ 4 2 -124.091883660562885 @@ 4 3 -123.682616492737125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8159 % Double Excitation Contribution (+/-): 1.2154 % / 2.9687 % ||T1||/||T2|| : 4.7854 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 | 12 | | 0.684818 | | 3 2 | 1 1 | 7 | | 0.684818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057768 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.048805 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.047916 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053038 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053038 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.048805 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.047916 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5059 % Double Excitation Contribution (+/-): 1.2308 % / 3.2634 % ||T1||/||T2|| : 4.6099 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 | 12 | | 0.683773 | | 3 2 | 1 1 | 7 | | -0.683773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.065412 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.048882 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.048055 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.055970 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055970 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.048882 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.048055 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.065412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9082 % Double Excitation Contribution (+/-): 1.6788 % / 3.4130 % ||T1||/||T2|| : 4.3173 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 | 13 | | 0.680217 | | 3 2 | 2 1 | 8 | | 0.680217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | -0.048405 | | 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | 0.050145 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.059557 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.048995 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.064438 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.048995 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.059557 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | -0.048405 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | 0.050145 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.064438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045130 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.2858949706663907 Iter. 1: Coupled cluster CCSD energy : -124.2743973479306163 Iter. 2: Coupled cluster CCSD energy : -124.2830914675632386 Iter. 3: Coupled cluster CCSD energy : -124.2896891677361708 Iter. 4: Coupled cluster CCSD energy : -124.2892100087551768 Iter. 5: Coupled cluster CCSD energy : -124.2893094582648104 Iter. 6: Coupled cluster CCSD energy : -124.2890044075604834 Iter. 7: Coupled cluster CCSD energy : -124.2889263949996490 Iter. 8: Coupled cluster CCSD energy : -124.2889355504544824 Iter. 9: Coupled cluster CCSD energy : -124.2889410080791492 Iter. 10: Coupled cluster CCSD energy : -124.2889396660018093 Iter. 11: Coupled cluster CCSD energy : -124.2889412985208821 Iter. 12: Coupled cluster CCSD energy : -124.2889410909083807 Iter. 13: Coupled cluster CCSD energy : -124.2889410819850582 CCSD energy converged to within 0.10D-07 is -124.288941081985 Final 2-norm of the CC vector function: 3.76337558D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2858949707 Total CCSD energy: -124.2889410820 +--------------------------------------------+ ! 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: 1937 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 0.2290433352 6.2325861956 2 0.2484841962 6.7615989329 3 0.3688903141 10.0380160695 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.059897746758907 @@ 1 2 -124.040456885785574 @@ 1 3 -123.920050767842838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3056 % Double Excitation Contribution : 7.6944 % ||T1||/||T2|| : 3.4636 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 | 34 | | 0.673253 | | 3 3 | 1 1 | 39 | | -0.673253 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.101133 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.101133 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.068415 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2887 % Double Excitation Contribution : 7.7113 % ||T1||/||T2|| : 3.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.348626 | | 2 2 | 1 1 | 34 | | 0.613462 | | 3 3 | 1 1 | 39 | | 0.613462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.087839 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.076311 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.076311 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.061145 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.094134 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.061145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192134 Printed all double excitations greater than 0.055539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6298 % Double Excitation Contribution : 8.3702 % ||T1||/||T2|| : 3.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.842417 | | 2 2 | 1 1 | 34 | | 0.285685 | | 3 3 | 1 1 | 39 | | 0.285685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.088867 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.072667 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058077 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.068912 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.066313 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.068912 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.066313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191447 Printed all double excitations greater than 0.057863 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.2164585368 5.8901364111 2 0.2248956368 6.1197215810 3 0.2342172476 6.3733755136 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.072482545159403 @@ 1 2 -124.064045445151564 @@ 1 3 -124.054723834365390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3426 % Double Excitation Contribution (+/-): 1.1709 % / 1.4865 % ||T1||/||T2|| : 6.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.205766 | | 2 2 | 1 1 | 34 | | 0.671047 | | 3 3 | 1 1 | 39 | | 0.671047 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.051273 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.049139 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.051273 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.049139 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1511 % Double Excitation Contribution (+/-): 0.8528 % / 1.9961 % ||T1||/||T2|| : 5.8396 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 | 34 | | -0.690421 | | 3 3 | 1 1 | 39 | | 0.690421 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.049753 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.053584 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.049753 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053584 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.055465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7973 % Double Excitation Contribution (+/-): 0.2155 % / 0.9872 % ||T1||/||T2|| : 9.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.934314 | | 1 1 | 3 3 | 25 | | -0.228629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026636 | | 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.022422 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.032195 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.032195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021933 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1943309210 5.2880133553 2 0.3051892036 8.3046206769 3 0.3628756371 9.8743483805 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.094610160983081 @@ 2 2 -123.983751878348599 @@ 2 3 -123.926065444922585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6282 % Double Excitation Contribution : 7.3718 % ||T1||/||T2|| : 3.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.256556 | | 2 1 | 1 3 | 11 | | 0.910968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.139343 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057994 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054347 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.059422 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.054738 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.083304 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.057994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192487 Printed all double excitations greater than 0.054302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8529 % Double Excitation Contribution : 9.1471 % ||T1||/||T2|| : 3.1516 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 | 16 | | 0.925364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095679 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.073193 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.169203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190634 Printed all double excitations greater than 0.060488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6913 % Double Excitation Contribution : 14.3087 % ||T1||/||T2|| : 2.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.865286 | | 2 1 | 1 3 | 11 | | 0.261180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084654 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.264974 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091879 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.185139 Printed all double excitations greater than 0.075654 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1157067528 3.1485409054 2 0.2819791432 7.6730428051 3 0.2941651190 8.0046400743 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.173234329211709 @@ 2 2 -124.006961938772747 @@ 2 3 -123.994775962983397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1793 % Double Excitation Contribution (+/-): 0.1172 % / 0.7034 % ||T1||/||T2|| : 10.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959369 | | 2 1 | 2 3 | 12 | | -0.218358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.021931 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.033247 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3316 % Double Excitation Contribution (+/-): 0.3624 % / 2.3060 % ||T1||/||T2|| : 6.0395 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 | 16 | | -0.721291 | | 2 1 | 1 2 | 6 | | 0.631150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.042222 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.070915 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.032788 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.052336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9770 % Double Excitation Contribution (+/-): 0.3680 % / 2.6550 % ||T1||/||T2|| : 5.6639 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 | 16 | | 0.694792 | | 2 1 | 1 2 | 6 | | 0.661129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.060395 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062642 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.036228 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.035494 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.049870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034773 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1943309210 5.2880133553 2 0.3051892036 8.3046206769 3 0.3628756371 9.8743483805 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.094610160983081 @@ 3 2 -123.983751878348599 @@ 3 3 -123.926065444922585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6282 % Double Excitation Contribution : 7.3718 % ||T1||/||T2|| : 3.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.256556 | | 3 1 | 1 3 | 11 | | 0.910968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.139343 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054738 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057994 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054347 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.059422 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.083304 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.057994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192487 Printed all double excitations greater than 0.054302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8529 % Double Excitation Contribution : 9.1471 % ||T1||/||T2|| : 3.1516 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 | 18 | | 0.925364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.073193 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095679 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.169203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190634 Printed all double excitations greater than 0.060488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6913 % Double Excitation Contribution : 14.3087 % ||T1||/||T2|| : 2.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.865286 | | 3 1 | 1 3 | 11 | | 0.261180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084654 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.264974 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091879 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.185139 Printed all double excitations greater than 0.075654 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1157067528 3.1485409054 2 0.2819791432 7.6730428051 3 0.2941651190 8.0046400743 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.173234329211709 @@ 3 2 -124.006961938772747 @@ 3 3 -123.994775962983397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1793 % Double Excitation Contribution (+/-): 0.1172 % / 0.7034 % ||T1||/||T2|| : 10.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959369 | | 3 1 | 2 3 | 12 | | -0.218358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.021931 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.033247 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3316 % Double Excitation Contribution (+/-): 0.3624 % / 2.3060 % ||T1||/||T2|| : 6.0395 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 | 18 | | -0.721291 | | 3 1 | 1 2 | 6 | | 0.631150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.042222 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.070915 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.032788 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.052336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9770 % Double Excitation Contribution (+/-): 0.3680 % / 2.6550 % ||T1||/||T2|| : 5.6639 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 | 18 | | 0.694792 | | 3 1 | 1 2 | 6 | | 0.661129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.060395 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062642 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.036228 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.035494 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.049870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034773 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.2290405137 6.2325094178 2 0.2307929484 6.2801955905 3 0.4234009682 11.5213264195 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.059900568291781 @@ 4 2 -124.058148133634148 @@ 4 3 -123.865540113824778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3328 % Double Excitation Contribution : 8.6672 % ||T1||/||T2|| : 3.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.669697 | | 3 2 | 1 1 | 7 | | 0.669697 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071361 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.100600 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064743 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.064743 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.100600 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.071361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1838 % Double Excitation Contribution : 7.8162 % ||T1||/||T2|| : 3.4342 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 | 12 | | 0.672793 | | 3 2 | 1 1 | 7 | | -0.672793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.061948 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.101920 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.061948 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.061948 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.101920 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.061948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1326 % Double Excitation Contribution : 95.8674 % ||T1||/||T2|| : 0.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.057012 | | 3 2 | 1 1 | 7 | | 0.057012 | | 4 1 | 1 3 | 5 | | 0.183796 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.217803 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.217803 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.879324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.040657 Printed all double excitations greater than 0.195824 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.2248916841 6.1196140228 2 0.2284553703 6.2165868567 3 0.3851682358 10.4809608511 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.064049397844457 @@ 4 2 -124.060485711661514 @@ 4 3 -123.903772846137429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1510 % Double Excitation Contribution (+/-): 0.8528 % / 1.9962 % ||T1||/||T2|| : 5.8395 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 | 12 | | 0.690419 | | 3 2 | 1 1 | 7 | | 0.690419 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.049749 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.053587 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.049749 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.053587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8752 % Double Excitation Contribution (+/-): 0.8512 % / 2.2736 % ||T1||/||T2|| : 5.5679 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 | 12 | | 0.689662 | | 3 2 | 1 1 | 7 | | -0.689662 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.049495 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.053368 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.049495 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.053368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4654 % Double Excitation Contribution (+/-): 6.2237 % / 90.3109 % ||T1||/||T2|| : 0.1895 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 | 12 | | 0.130837 | | 3 2 | 1 1 | 7 | | -0.130837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.234098 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.867993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.037231 Printed all double excitations greater than 0.196504 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.2889410819850582 Iter. 1: Coupled cluster CC3 energy : -124.3009096565397016 Iter. 2: Coupled cluster CC3 energy : -124.2997492311728678 Iter. 3: Coupled cluster CC3 energy : -124.3014730903799148 Iter. 4: Coupled cluster CC3 energy : -124.3021624783431491 Iter. 5: Coupled cluster CC3 energy : -124.3022824808760305 Iter. 6: Coupled cluster CC3 energy : -124.3022115941314212 Iter. 7: Coupled cluster CC3 energy : -124.3022196032684690 Iter. 8: Coupled cluster CC3 energy : -124.3022215995592603 Iter. 9: Coupled cluster CC3 energy : -124.3022223876982366 Iter. 10: Coupled cluster CC3 energy : -124.3022226063019673 Iter. 11: Coupled cluster CC3 energy : -124.3022227268451303 Iter. 12: Coupled cluster CC3 energy : -124.3022226933766490 Iter. 13: Coupled cluster CC3 energy : -124.3022226870838267 CC3 energy converged to within 0.10D-07 is -124.302222687084 Final 2-norm of the CC vector function: 2.77117613D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2889410820 Total CC3 energy: -124.3022226871 +--------------------------------------------+ ! 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: 1937 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= 0.368890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030931398 5.5264454570 2 0.2032926441 5.5318742456 3 0.3570441597 9.7156658094 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.099129547303576 @@ 1 2 -124.098930042987718 @@ 1 3 -123.945178527389402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2451 % Double Excitation Contribution : 24.7549 % ||T1||/||T2|| : 1.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.280725 | | 2 2 | 1 1 | 34 | | 0.562573 | | 3 3 | 1 1 | 39 | | 0.562573 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.146142 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.146142 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.154843 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.298809 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.154843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.173488 Printed all double excitations greater than 0.099509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8225 % Double Excitation Contribution : 17.1775 % ||T1||/||T2|| : 2.1958 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 | 34 | | 0.635585 | | 3 3 | 1 1 | 39 | | -0.635585 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.164024 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.164024 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.151760 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.151760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.182014 Printed all double excitations greater than 0.082892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7533 % Double Excitation Contribution : 14.2467 % ||T1||/||T2|| : 2.4534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.882606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.134713 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.099401 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.099401 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.106013 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.110561 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.110561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.185206 Printed all double excitations greater than 0.075489 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= 0.357044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203628 5.541011 2 0.203828 5.546436 3 0.357178 9.719296 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= 0.357178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203626 5.540952 2 0.203820 5.546215 3 0.357176 9.719251 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.945046773952498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9466 % Double Excitation Contribution : 17.0534 % ||T1||/||T2|| : 2.2054 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 | 34 | | 0.636080 | | 3 3 | 1 1 | 39 | | -0.636080 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.163422 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.163422 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.150758 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.150758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.182150 Printed all double excitations greater than 0.082592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5720 % Double Excitation Contribution : 24.4280 % ||T1||/||T2|| : 1.7589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.281394 | | 2 2 | 1 1 | 34 | | 0.563823 | | 3 3 | 1 1 | 39 | | 0.563823 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.145334 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.145334 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.153611 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.295774 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.153611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.173864 Printed all double excitations greater than 0.098849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8441 % Double Excitation Contribution : 14.1559 % ||T1||/||T2|| : 2.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.882462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.134125 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.098903 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.098903 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.105088 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.109962 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.109962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.185304 Printed all double excitations greater than 0.075249 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= 0.203820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207482 5.645868 2 0.211702 5.760705 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= 0.211702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207312 5.641233 2 0.211355 5.751259 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= 0.211355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207315 5.641335 2 0.211368 5.751628 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.090854242092561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2699 % Double Excitation Contribution : 15.7301 % ||T1||/||T2|| : 2.3146 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 | 34 | | 0.641386 | | 3 3 | 1 1 | 39 | | -0.641386 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.156570 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.156570 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.140270 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.140270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.183597 Printed all double excitations greater than 0.079322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8352 % Double Excitation Contribution : 21.1648 % ||T1||/||T2|| : 1.9300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.288622 | | 2 2 | 1 1 | 34 | | 0.576002 | | 3 3 | 1 1 | 39 | | 0.576002 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.136574 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.136574 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.140593 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.264274 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.140593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.177578 Printed all double excitations greater than 0.092010 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207401 5.643680 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.094821241043121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3023 % Double Excitation Contribution : 15.6977 % ||T1||/||T2|| : 2.3174 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 | 34 | | 0.641510 | | 3 3 | 1 1 | 39 | | -0.641510 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.156437 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.156437 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.139982 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.139982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.183633 Printed all double excitations greater than 0.079241 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.234217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2017860000 5.4908763729 2 0.2067230411 5.6252200955 3 0.2331488352 6.3443025332 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.100436687132571 @@ 1 2 -124.095499646019334 @@ 1 3 -124.069073851865383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2643 % Double Excitation Contribution (+/-): 3.8623 % / 2.8734 % ||T1||/||T2|| : 3.7210 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 | 34 | | 0.671514 | | 3 3 | 1 1 | 39 | | 0.671514 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.081437 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.080457 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.081437 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.080457 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.128314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9277 % Double Excitation Contribution (+/-): 1.9815 % / 5.0908 % ||T1||/||T2|| : 3.6249 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 | 34 | | -0.673407 | | 3 3 | 1 1 | 39 | | 0.673407 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.079339 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.084071 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.079339 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.084071 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.137122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.3905 % / 1.4445 % ||T1||/||T2|| : 7.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.951081 | | 1 1 | 3 3 | 25 | | -0.226676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.030885 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.035286 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046861 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.035286 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046861 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027512 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.233149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201775 5.490586 2 0.206748 5.625908 3 0.233151 6.344348 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.069072163330006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2643 % Double Excitation Contribution (+/-): 3.8623 % / 2.8734 % ||T1||/||T2|| : 3.7210 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 | 34 | | 0.671514 | | 3 3 | 1 1 | 39 | | 0.671514 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.081437 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.080458 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.081437 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.080458 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.128314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9325 % Double Excitation Contribution (+/-): 1.9802 % / 5.0873 % ||T1||/||T2|| : 3.6262 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 | 34 | | -0.673425 | | 3 3 | 1 1 | 39 | | 0.673425 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.079309 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.084050 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.079309 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.084050 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.137042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192803 Printed all double excitations greater than 0.053169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.3905 % / 1.4445 % ||T1||/||T2|| : 7.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.951082 | | 1 1 | 3 3 | 25 | | -0.226676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.030885 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.035286 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046860 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.035286 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046860 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027512 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.206748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202219 5.502648 2 0.207220 5.638736 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= 0.207220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202223 5.502775 2 0.207224 5.638854 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.094998604408985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3891 % Double Excitation Contribution (+/-): 3.7707 % / 2.8402 % ||T1||/||T2|| : 3.7585 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 | 34 | | 0.671917 | | 3 3 | 1 1 | 39 | | 0.671917 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.080822 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.079775 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.080822 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.079775 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.125966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193276 Printed all double excitations greater than 0.051423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0523 % Double Excitation Contribution (+/-): 1.9518 % / 4.9960 % ||T1||/||T2|| : 3.6597 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 | 34 | | -0.673892 | | 3 3 | 1 1 | 39 | | 0.673892 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.078688 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.083482 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.078688 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.083482 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.134889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052717 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202278 5.504275 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.099944298301381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4078 % Double Excitation Contribution (+/-): 3.7555 % / 2.8368 % ||T1||/||T2|| : 3.7642 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 | 34 | | 0.671986 | | 3 3 | 1 1 | 39 | | 0.671986 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.080725 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.079717 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.080725 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.079717 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.125572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051351 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.362876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1902634248 5.1773311538 2 0.2972722879 8.0891904400 3 0.3399391324 9.2502143405 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.111959262265671 @@ 2 2 -124.004950399220775 @@ 2 3 -123.962283554655158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2470 % Double Excitation Contribution : 11.7530 % ||T1||/||T2|| : 2.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.259882 | | 2 1 | 1 3 | 11 | | 0.886546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.168402 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092286 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069467 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098351 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.094850 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.090556 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.081308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.187880 Printed all double excitations greater than 0.068565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2907 % Double Excitation Contribution : 18.7093 % ||T1||/||T2|| : 2.0844 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 | 16 | | 0.863598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.161823 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.142354 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.127286 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.230803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.180323 Printed all double excitations greater than 0.086509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6968 % Double Excitation Contribution : 30.3032 % ||T1||/||T2|| : 1.5166 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 | 16 | | -0.206411 | | 2 1 | 1 2 | 6 | | 0.749565 | | 2 1 | 1 3 | 11 | | 0.273356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118713 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.300970 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.253592 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.203617 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.166969 Printed all double excitations greater than 0.110097 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= 0.339939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190439 5.182100 2 0.297531 8.096231 3 0.340542 9.266617 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= 0.340542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190433 5.181933 2 0.297522 8.095994 3 0.340526 9.266181 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.961696788801561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3594 % Double Excitation Contribution : 11.6406 % ||T1||/||T2|| : 2.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.259566 | | 2 1 | 1 3 | 11 | | 0.887260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.167872 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.091248 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069306 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.097497 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.094594 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.089421 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.080083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.187999 Printed all double excitations greater than 0.068237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5160 % Double Excitation Contribution : 18.4840 % ||T1||/||T2|| : 2.1000 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 | 16 | | 0.865184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.160658 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.140957 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125151 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.229909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.180572 Printed all double excitations greater than 0.085986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0784 % Double Excitation Contribution : 29.9216 % ||T1||/||T2|| : 1.5304 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 | 16 | | -0.204965 | | 2 1 | 1 2 | 6 | | 0.752404 | | 2 1 | 1 3 | 11 | | 0.273617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118338 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.301777 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.250409 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.200132 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.138669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.167426 Printed all double excitations greater than 0.109401 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= 0.297522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190749 5.190536 2 0.297983 8.108532 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= 0.297983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190744 5.190415 2 0.297977 8.108366 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 -124.004245704919512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5546 % Double Excitation Contribution : 11.4454 % ||T1||/||T2|| : 2.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.258883 | | 2 1 | 1 3 | 11 | | 0.888542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.166935 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089480 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069017 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096000 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.094166 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.087465 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.077862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188207 Printed all double excitations greater than 0.067662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9059 % Double Excitation Contribution : 18.0941 % ||T1||/||T2|| : 2.1276 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 | 16 | | 0.867935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.158581 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.138537 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.121409 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.228405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.181004 Printed all double excitations greater than 0.085074 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191457 5.209812 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191451 5.209658 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.110771278706082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9732 % Double Excitation Contribution : 11.0268 % ||T1||/||T2|| : 2.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.257604 | | 2 1 | 1 3 | 11 | | 0.891232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.164820 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085564 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068358 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.092654 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.093209 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.083238 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188651 Printed all double excitations greater than 0.066413 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.294165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174379628 3.1956495262 2 0.2705342039 7.3616101630 3 0.2870836169 7.8119426009 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.184784724299405 @@ 2 2 -124.031688483229388 @@ 2 3 -124.015139070143732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6590 % Double Excitation Contribution (+/-): 0.2299 % / 1.1111 % ||T1||/||T2|| : 8.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958057 | | 2 1 | 2 3 | 12 | | -0.212561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025987 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024727 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030395 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.038593 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1839 % Double Excitation Contribution (+/-): 1.6438 % / 7.1723 % ||T1||/||T2|| : 3.2160 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 | 16 | | -0.325431 | | 2 1 | 1 2 | 6 | | 0.864230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092684 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126526 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.102503 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.121177 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.080951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.190981 Printed all double excitations greater than 0.059384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2942 % Double Excitation Contribution (+/-): 0.9734 % / 4.7324 % ||T1||/||T2|| : 4.0652 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 | 16 | | 0.906213 | | 2 1 | 1 2 | 6 | | 0.276205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079888 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065661 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.073513 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.051233 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.095333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047774 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= 0.287084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117452 3.196029 2 0.270684 7.365681 3 0.287149 7.813714 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.015073982973348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6622 % Double Excitation Contribution (+/-): 0.2291 % / 1.1087 % ||T1||/||T2|| : 8.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958062 | | 2 1 | 2 3 | 12 | | -0.212565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025949 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024656 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030309 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.038560 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2563 % Double Excitation Contribution (+/-): 1.6239 % / 7.1198 % ||T1||/||T2|| : 3.2306 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 | 16 | | -0.327885 | | 2 1 | 1 2 | 6 | | 0.863746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092392 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126328 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.101593 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.120215 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.080370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191056 Printed all double excitations greater than 0.059139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3115 % Double Excitation Contribution (+/-): 0.9683 % / 4.7202 % ||T1||/||T2|| : 4.0718 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 | 16 | | 0.905463 | | 2 1 | 1 2 | 6 | | 0.278954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079610 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065346 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.073215 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.051168 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.095112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047701 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= 0.270684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117486 3.196945 2 0.270992 7.374061 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= 0.270992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117486 3.196948 2 0.270992 7.374061 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 -124.031230907736330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6704 % Double Excitation Contribution (+/-): 0.2271 % / 1.1025 % ||T1||/||T2|| : 8.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958069 | | 2 1 | 2 3 | 12 | | -0.212625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025879 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024473 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030113 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.038499 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4220 % Double Excitation Contribution (+/-): 1.5727 % / 7.0053 % ||T1||/||T2|| : 3.2646 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 | 16 | | -0.333206 | | 2 1 | 1 2 | 6 | | 0.862744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.091930 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126257 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.099245 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.117850 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.078699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191230 Printed all double excitations greater than 0.058576 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117767 3.204598 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117767 3.204601 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 -124.184455752344348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2116 % / 1.0523 % ||T1||/||T2|| : 8.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958136 | | 2 1 | 2 3 | 12 | | -0.213023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025329 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022932 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028631 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.037907 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.034040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022485 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.362876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1902634248 5.1773311538 2 0.2972722879 8.0891904400 3 0.3399391324 9.2502143405 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.111959262265685 @@ 3 2 -124.004950399220775 @@ 3 3 -123.962283554655158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2470 % Double Excitation Contribution : 11.7530 % ||T1||/||T2|| : 2.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.259882 | | 3 1 | 1 3 | 11 | | 0.886546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.168402 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098351 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069467 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.081308 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.092286 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.094850 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.090556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.187880 Printed all double excitations greater than 0.068565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2907 % Double Excitation Contribution : 18.7093 % ||T1||/||T2|| : 2.0844 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 | 18 | | 0.863598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.142354 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.161823 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.127286 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.230803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.180323 Printed all double excitations greater than 0.086509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6968 % Double Excitation Contribution : 30.3032 % ||T1||/||T2|| : 1.5166 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 | 18 | | -0.206411 | | 3 1 | 1 2 | 6 | | 0.749565 | | 3 1 | 1 3 | 11 | | 0.273356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118713 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.300970 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.203617 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.253592 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.166969 Printed all double excitations greater than 0.110097 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= 0.339939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190439 5.182100 2 0.297531 8.096231 3 0.340542 9.266617 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= 0.340542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190433 5.181933 2 0.297522 8.095994 3 0.340526 9.266181 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.961696788801561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3594 % Double Excitation Contribution : 11.6406 % ||T1||/||T2|| : 2.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.259566 | | 3 1 | 1 3 | 11 | | 0.887260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.167872 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.097497 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069306 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.080083 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.091248 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.094594 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.089421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.187999 Printed all double excitations greater than 0.068237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5160 % Double Excitation Contribution : 18.4840 % ||T1||/||T2|| : 2.1000 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 | 18 | | 0.865184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.140957 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.160658 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.125151 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.229909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.180572 Printed all double excitations greater than 0.085986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0784 % Double Excitation Contribution : 29.9216 % ||T1||/||T2|| : 1.5304 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 | 18 | | -0.204965 | | 3 1 | 1 2 | 6 | | 0.752404 | | 3 1 | 1 3 | 11 | | 0.273617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118338 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.301777 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.200132 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.250409 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.138669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.167426 Printed all double excitations greater than 0.109401 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= 0.297522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190749 5.190536 2 0.297983 8.108532 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= 0.297983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190744 5.190415 2 0.297977 8.108366 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 -124.004245704919512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5546 % Double Excitation Contribution : 11.4454 % ||T1||/||T2|| : 2.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.258883 | | 3 1 | 1 3 | 11 | | 0.888542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.166935 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096000 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069017 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.077862 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089480 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.094166 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.087465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188207 Printed all double excitations greater than 0.067662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9059 % Double Excitation Contribution : 18.0941 % ||T1||/||T2|| : 2.1276 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 | 18 | | 0.867935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.138537 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.158581 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.121409 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.228405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.181004 Printed all double excitations greater than 0.085074 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191457 5.209812 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191451 5.209658 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.110771278706082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9732 % Double Excitation Contribution : 11.0268 % ||T1||/||T2|| : 2.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.257604 | | 3 1 | 1 3 | 11 | | 0.891232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.164820 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092654 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068358 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073146 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085564 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.093209 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.083238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188651 Printed all double excitations greater than 0.066413 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.294165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174379628 3.1956495262 2 0.2705342039 7.3616101630 3 0.2870836169 7.8119426009 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.184784724299405 @@ 3 2 -124.031688483229388 @@ 3 3 -124.015139070143732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6590 % Double Excitation Contribution (+/-): 0.2299 % / 1.1111 % ||T1||/||T2|| : 8.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958057 | | 3 1 | 2 3 | 12 | | -0.212561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025987 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030395 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.038593 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036396 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1839 % Double Excitation Contribution (+/-): 1.6438 % / 7.1723 % ||T1||/||T2|| : 3.2160 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 | 18 | | -0.325431 | | 3 1 | 1 2 | 6 | | 0.864230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092684 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126526 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.121177 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.102503 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.080951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.190981 Printed all double excitations greater than 0.059384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2942 % Double Excitation Contribution (+/-): 0.9734 % / 4.7324 % ||T1||/||T2|| : 4.0652 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 | 18 | | 0.906213 | | 3 1 | 1 2 | 6 | | 0.276205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.073513 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079888 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.051233 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.095333 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047774 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= 0.287084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117452 3.196029 2 0.270684 7.365681 3 0.287149 7.813714 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.015073982973348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6622 % Double Excitation Contribution (+/-): 0.2291 % / 1.1087 % ||T1||/||T2|| : 8.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958062 | | 3 1 | 2 3 | 12 | | -0.212565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025949 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030309 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.038560 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036318 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2563 % Double Excitation Contribution (+/-): 1.6239 % / 7.1198 % ||T1||/||T2|| : 3.2306 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 | 18 | | -0.327885 | | 3 1 | 1 2 | 6 | | 0.863746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092392 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126328 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.120215 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.101593 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.080370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191056 Printed all double excitations greater than 0.059139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3115 % Double Excitation Contribution (+/-): 0.9683 % / 4.7202 % ||T1||/||T2|| : 4.0718 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 | 18 | | 0.905463 | | 3 1 | 1 2 | 6 | | 0.278954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.073215 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079610 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.051168 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.095112 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047701 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= 0.270684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117486 3.196945 2 0.270992 7.374061 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= 0.270992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117486 3.196948 2 0.270992 7.374061 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 -124.031230907736330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6704 % Double Excitation Contribution (+/-): 0.2271 % / 1.1025 % ||T1||/||T2|| : 8.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958069 | | 3 1 | 2 3 | 12 | | -0.212625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025879 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030113 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.038499 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036089 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4220 % Double Excitation Contribution (+/-): 1.5727 % / 7.0053 % ||T1||/||T2|| : 3.2646 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 | 18 | | -0.333206 | | 3 1 | 1 2 | 6 | | 0.862744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.091930 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126257 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.117850 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.099245 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.078699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191230 Printed all double excitations greater than 0.058576 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117767 3.204598 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117767 3.204601 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 -124.184455752344348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2116 % / 1.0523 % ||T1||/||T2|| : 8.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958136 | | 3 1 | 2 3 | 12 | | -0.213023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025329 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028631 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.037907 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.034040 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022485 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.423401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016077609 5.4860262427 2 0.2049903166 5.5780702642 3 0.3685358277 10.0283700023 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.100614926142129 @@ 4 2 -124.097232370486921 @@ 4 3 -123.933686859399174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2181 % Double Excitation Contribution : 21.7819 % ||T1||/||T2|| : 1.8950 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 | 12 | | 0.617557 | | 3 2 | 1 1 | 7 | | 0.617557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.154530 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.162945 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.151020 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.151020 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.162945 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.154530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.176882 Printed all double excitations greater than 0.093342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0172 % Double Excitation Contribution : 20.9828 % ||T1||/||T2|| : 1.9406 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 | 12 | | 0.620722 | | 3 2 | 1 1 | 7 | | -0.620722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.150376 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.163392 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.150376 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.150376 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.163392 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.150376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.177783 Printed all double excitations greater than 0.091614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7709 % Double Excitation Contribution : 97.2291 % ||T1||/||T2|| : 0.1688 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 | 12 | | 0.045811 | | 3 2 | 1 1 | 7 | | 0.045811 | | 4 1 | 1 3 | 5 | | 0.152767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.928191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.033292 Printed all double excitations greater than 0.197210 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= 0.368536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203300 5.532081 2 0.206568 5.621003 3 0.370478 10.081218 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= 0.370478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203245 5.530570 2 0.206517 5.619603 3 0.370411 10.079399 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.931811575645909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0195 % Double Excitation Contribution : 20.9805 % ||T1||/||T2|| : 1.9407 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 | 12 | | 0.620819 | | 3 2 | 1 1 | 7 | | 0.620819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.150262 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.160295 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.146500 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146500 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.160295 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.150262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.177786 Printed all double excitations greater than 0.091609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8393 % Double Excitation Contribution : 20.1607 % ||T1||/||T2|| : 1.9900 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 | 12 | | 0.624050 | | 3 2 | 1 1 | 7 | | -0.624050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.145631 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.160856 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.145631 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.145631 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.160856 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.178706 Printed all double excitations greater than 0.089801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8107 % Double Excitation Contribution : 97.1893 % ||T1||/||T2|| : 0.1701 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 | 12 | | 0.046428 | | 3 2 | 1 1 | 7 | | 0.046428 | | 4 1 | 1 3 | 5 | | 0.153743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.927884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.033530 Printed all double excitations greater than 0.197169 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= 0.206517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207425 5.644312 2 0.210414 5.725653 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= 0.210414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207339 5.641983 2 0.210336 5.723521 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.091887154353245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9653 % Double Excitation Contribution : 19.0347 % ||T1||/||T2|| : 2.0624 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 | 12 | | 0.628684 | | 3 2 | 1 1 | 7 | | 0.628684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.139573 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.153423 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.135226 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.135226 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.153423 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.179961 Printed all double excitations greater than 0.087257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8221 % Double Excitation Contribution : 18.1779 % ||T1||/||T2|| : 2.1216 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 | 12 | | 0.632016 | | 3 2 | 1 1 | 7 | | -0.632016 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.133841 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.154257 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.133841 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.133841 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.154257 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.133841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.180911 Printed all double excitations greater than 0.085271 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207401 5.643681 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.094821210455137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9963 % Double Excitation Contribution : 19.0037 % ||T1||/||T2|| : 2.0645 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 | 12 | | 0.628806 | | 3 2 | 1 1 | 7 | | 0.628806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.139389 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.153337 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.135033 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.135033 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.153337 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.179996 Printed all double excitations greater than 0.087186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.385168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2034531057 5.5362406285 2 0.2044170494 5.5624708712 3 0.3105257229 8.4498347533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.098769581361353 @@ 4 2 -124.097805637651931 @@ 4 3 -123.991696964170828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0825 % Double Excitation Contribution (+/-): 2.1760 % / 5.7415 % ||T1||/||T2|| : 3.4103 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 | 12 | | 0.670084 | | 3 2 | 1 1 | 7 | | 0.670084 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.077928 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.083447 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.088002 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.073754 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.073754 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.083447 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.088002 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191919 Printed all double excitations greater than 0.056276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6147 % Double Excitation Contribution (+/-): 2.2336 % / 6.1518 % ||T1||/||T2|| : 3.3054 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 | 12 | | 0.668453 | | 3 2 | 1 1 | 7 | | -0.668453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.081034 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.084183 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.088461 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.074927 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.074927 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.084183 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.088461 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.081034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.191431 Printed all double excitations greater than 0.057915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8067 % Double Excitation Contribution (+/-): 13.2259 % / 83.9674 % ||T1||/||T2|| : 0.1699 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 | 12 | | 0.117133 | | 3 2 | 1 1 | 7 | | -0.117133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.219075 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.345529 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.847735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.033506 Printed all double excitations greater than 0.197173 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= 0.310526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205181 5.583255 2 0.206349 5.615038 3 0.313832 8.539793 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= 0.313832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205109 5.581298 2 0.206269 5.612852 3 0.313692 8.535980 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= 0.313692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205108 5.581263 2 0.206267 5.612819 3 0.313697 8.536143 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.988525202455747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5189 % Double Excitation Contribution (+/-): 2.0760 % / 5.4052 % ||T1||/||T2|| : 3.5167 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 | 12 | | 0.671799 | | 3 2 | 1 1 | 7 | | 0.671799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074338 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.081348 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.086045 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069898 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069898 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.081348 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.086045 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0622 % Double Excitation Contribution (+/-): 2.1272 % / 5.8106 % ||T1||/||T2|| : 3.4056 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 | 12 | | 0.670221 | | 3 2 | 1 1 | 7 | | -0.670221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.077736 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.081997 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.086432 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.071206 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.071206 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.081997 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.086432 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.191898 Printed all double excitations greater than 0.056348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8673 % Double Excitation Contribution (+/-): 12.9950 % / 84.1377 % ||T1||/||T2|| : 0.1718 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 | 12 | | 0.118425 | | 3 2 | 1 1 | 7 | | -0.118425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.215269 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.342446 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.849442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.033866 Printed all double excitations greater than 0.197112 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= 0.206267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207239 5.639247 2 0.208659 5.677909 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= 0.208659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207189 5.637890 2 0.208601 5.676323 Converged root to diff. 0.000058 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.093621666579622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0453 % Double Excitation Contribution (+/-): 1.9528 % / 5.0020 % ||T1||/||T2|| : 3.6577 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 | 12 | | 0.673873 | | 3 2 | 1 1 | 7 | | 0.673873 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069895 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.078698 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.083506 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065145 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.065145 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.078698 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.083506 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192920 Printed all double excitations greater than 0.052744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6049 % Double Excitation Contribution (+/-): 1.9964 % / 5.3987 % ||T1||/||T2|| : 3.5387 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 | 12 | | 0.672368 | | 3 2 | 1 1 | 7 | | -0.672368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.073627 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.079235 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.083780 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.066600 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066600 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.079235 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.083780 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054388 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207226 5.638902 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.094996861915732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0503 % Double Excitation Contribution (+/-): 1.9516 % / 4.9981 % ||T1||/||T2|| : 3.6591 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 | 12 | | 0.673889 | | 3 2 | 1 1 | 7 | | 0.673889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069855 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.078679 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.083481 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065112 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.065112 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.078679 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.083481 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192925 Printed all double excitations greater than 0.052725 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0089515030 Total MP2 energy: -124.2712127987 Total CC2 energy: -124.2858949707 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1911221 | 5.20070 | 41946.462 | 86.64 | | ^1A1 | 2 | 0.1924639 | 5.23721 | 42240.934 | 90.05 | | ^1A1 | 3 | 0.3501069 | 9.52689 | 76839.578 | 93.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1870540 | 5.09000 | 41053.597 | 96.11 | | ^3A1 | 2 | 0.1919375 | 5.22289 | 42125.413 | 95.82 | | ^3A1 | 3 | 0.2335002 | 6.35386 | 51247.380 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1885021 | 5.12940 | 41371.437 | 92.98 | | ^1B1 | 2 | 0.3063962 | 8.33747 | 67246.201 | 91.09 | | ^1B1 | 3 | 0.3639009 | 9.90225 | 79867.013 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1065530 | 2.89945 | 23385.674 | 99.27 | | ^3B1 | 2 | 0.2795439 | 7.60678 | 61352.788 | 97.19 | | ^3B1 | 3 | 0.2929103 | 7.97050 | 64286.383 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1885021 | 5.12940 | 41371.437 | 92.98 | | ^1B2 | 2 | 0.3063962 | 8.33747 | 67246.201 | 91.09 | | ^1B2 | 3 | 0.3639009 | 9.90225 | 79867.013 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1065530 | 2.89945 | 23385.674 | 99.27 | | ^3B2 | 2 | 0.2795439 | 7.60678 | 61352.788 | 97.19 | | ^3B2 | 3 | 0.2929103 | 7.97050 | 64286.383 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1924646 | 5.23723 | 42241.098 | 87.15 | | ^1A2 | 2 | 0.1948188 | 5.30129 | 42757.778 | 88.05 | | ^1A2 | 3 | 0.6019244 | 16.37920 | 132107.137 | 86.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1919372 | 5.22288 | 42125.339 | 95.82 | | ^3A2 | 2 | 0.1940113 | 5.27932 | 42580.560 | 95.51 | | ^3A2 | 3 | 0.6032785 | 16.41604 | 132404.320 | 94.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0947728237 2 ^1A1 -124.0934311100 3 ^1A1 -123.9357880906 1 ^3A1 -124.0988410183 2 ^3A1 -124.0939574664 3 ^3A1 -124.0523947232 1 ^1B1 -124.0973928324 2 ^1B1 -123.9794987305 3 ^1B1 -123.9219940790 1 ^3B1 -124.1793420010 2 ^3B1 -124.0063510986 3 ^3B1 -123.9929846538 1 ^1B2 -124.0973928324 2 ^1B2 -123.9794987305 3 ^1B2 -123.9219940790 1 ^3B2 -124.1793420010 2 ^3B2 -124.0063510986 3 ^3B2 -123.9929846538 1 ^1A2 -124.0934303631 2 ^1A2 -124.0910761960 3 ^1A2 -123.6839705609 1 ^3A2 -124.0939578006 2 ^3A2 -124.0918836606 3 ^3A2 -123.6826164927 Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2858949707 Total CCSD energy: -124.2889410820 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2290433 | 6.23259 | 50269.201 | 92.31 | | ^1A1 | 2 | 0.2484842 | 6.76160 | 54535.977 | 92.29 | | ^1A1 | 3 | 0.3688903 | 10.03802 | 80962.065 | 91.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2164585 | 5.89014 | 47507.157 | 97.34 | | ^3A1 | 2 | 0.2248956 | 6.11972 | 49358.887 | 97.15 | | ^3A1 | 3 | 0.2342172 | 6.37338 | 51404.744 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1943309 | 5.28801 | 42650.707 | 92.63 | | ^1B1 | 2 | 0.3051892 | 8.30462 | 66981.287 | 90.85 | | ^1B1 | 3 | 0.3628756 | 9.87435 | 79641.996 | 85.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1157068 | 3.14854 | 25394.697 | 99.18 | | ^3B1 | 2 | 0.2819791 | 7.67304 | 61887.268 | 97.33 | | ^3B1 | 3 | 0.2941651 | 8.00464 | 64561.780 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1943309 | 5.28801 | 42650.707 | 92.63 | | ^1B2 | 2 | 0.3051892 | 8.30462 | 66981.287 | 90.85 | | ^1B2 | 3 | 0.3628756 | 9.87435 | 79641.996 | 85.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1157068 | 3.14854 | 25394.697 | 99.18 | | ^3B2 | 2 | 0.2819791 | 7.67304 | 61887.268 | 97.33 | | ^3B2 | 3 | 0.2941651 | 8.00464 | 64561.780 | 96.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2290405 | 6.23251 | 50268.582 | 91.33 | | ^1A2 | 2 | 0.2307929 | 6.28020 | 50653.197 | 92.18 | | ^1A2 | 3 | 0.4234010 | 11.52133 | 92925.771 | 4.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2248917 | 6.11961 | 49358.019 | 97.15 | | ^3A2 | 2 | 0.2284554 | 6.21659 | 50140.158 | 96.88 | | ^3A2 | 3 | 0.3851682 | 10.48096 | 84534.656 | 3.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0598977468 2 ^1A1 -124.0404568858 3 ^1A1 -123.9200507678 1 ^3A1 -124.0724825452 2 ^3A1 -124.0640454452 3 ^3A1 -124.0547238344 1 ^1B1 -124.0946101610 2 ^1B1 -123.9837518783 3 ^1B1 -123.9260654449 1 ^3B1 -124.1732343292 2 ^3B1 -124.0069619388 3 ^3B1 -123.9947759630 1 ^1B2 -124.0946101610 2 ^1B2 -123.9837518783 3 ^1B2 -123.9260654449 1 ^3B2 -124.1732343292 2 ^3B2 -124.0069619388 3 ^3B2 -123.9947759630 1 ^1A2 -124.0599005683 2 ^1A2 -124.0581481336 3 ^1A2 -123.8655401138 1 ^3A2 -124.0640493978 2 ^3A2 -124.0604857117 3 ^3A2 -123.9037728461 Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2889410820 Total CC3 energy: -124.3022226871 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2074014 | 5.64368 | 45519.355 | 84.30 | | ^1A1 | 2 | 0.2113684 | 5.75163 | 46390.011 | 78.84 | | ^1A1 | 3 | 0.3571759 | 9.71925 | 78391.051 | 85.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2022784 | 5.50427 | 44394.974 | 93.41 | | ^3A1 | 2 | 0.2072241 | 5.63885 | 45480.429 | 93.05 | | ^3A1 | 3 | 0.2331505 | 6.34435 | 51170.625 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1914514 | 5.20966 | 42018.727 | 88.97 | | ^1B1 | 2 | 0.2979770 | 8.10837 | 65398.388 | 81.91 | | ^1B1 | 3 | 0.3405259 | 9.26618 | 74736.795 | 70.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177669 | 3.20460 | 25846.854 | 98.74 | | ^3B1 | 2 | 0.2709918 | 7.37406 | 59475.820 | 91.42 | | ^3B1 | 3 | 0.2871487 | 7.81371 | 63021.855 | 94.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1914514 | 5.20966 | 42018.727 | 88.97 | | ^1B2 | 2 | 0.2979770 | 8.10837 | 65398.388 | 81.91 | | ^1B2 | 3 | 0.3405259 | 9.26618 | 74736.795 | 70.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177669 | 3.20460 | 25846.854 | 98.74 | | ^3B2 | 2 | 0.2709918 | 7.37406 | 59475.820 | 91.42 | | ^3B2 | 3 | 0.2871487 | 7.81371 | 63021.855 | 94.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2074015 | 5.64368 | 45519.362 | 81.00 | | ^1A2 | 2 | 0.2103355 | 5.72352 | 46163.313 | 81.82 | | ^1A2 | 3 | 0.3704111 | 10.07940 | 81295.841 | 2.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2072258 | 5.63890 | 45480.811 | 93.05 | | ^3A2 | 2 | 0.2086010 | 5.67632 | 45782.632 | 92.60 | | ^3A2 | 3 | 0.3136975 | 8.53614 | 68848.639 | 2.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0948212410 2 ^1A1 -124.0908542421 3 ^1A1 -123.9450467740 1 ^3A1 -124.0999442983 2 ^3A1 -124.0949986044 3 ^3A1 -124.0690721633 1 ^1B1 -124.1107712787 2 ^1B1 -124.0042457049 3 ^1B1 -123.9616967888 1 ^3B1 -124.1844557523 2 ^3B1 -124.0312309077 3 ^3B1 -124.0150739830 1 ^1B2 -124.1107712787 2 ^1B2 -124.0042457049 3 ^1B2 -123.9616967888 1 ^3B2 -124.1844557523 2 ^3B2 -124.0312309077 3 ^3B2 -124.0150739830 1 ^1A2 -124.0948212105 2 ^1A2 -124.0918871544 3 ^1A2 -123.9318115756 1 ^3A2 -124.0949968619 2 ^3A2 -124.0936216666 3 ^3A2 -123.9885252025 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1042.082 159.177 Date and time (Linux) : Wed Oct 9 15:42:17 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 22 seconds Total wall time used in DALTON: 2 minutes 39 seconds Date and time (Linux) : Wed Oct 9 15:42:17 2019 Host name : nazare066.cluster