************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:34:38 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.17402422 Isotope 1 5 : 0.00000000 0.00000000 -2.02597578 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 -2.0259757793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.986944 0.000000 1.000000 0.000000 IC 19.986944 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25285.46 MHz ( 0.843432 cm-1) @ Nuclear repulsion energy : 14.062500000000 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 0.43633909 1.10906327 3.69943686 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 -26.383310 -7.696494 -1.645536 -0.792599 -0.432654 -0.234507 Huckel EWMO eigenvalues for symmetry : 2 -0.744883 -0.295017 Huckel EWMO eigenvalues for symmetry : 3 -0.744883 -0.295017 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:38 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.943047469 1.23D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.991097 @ MULPOP B 0.60; F -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.014491367 6.24D-01 -7.14D-02 5 1 1 0 Virial theorem: -V/T = 2.012105 @ MULPOP B 0.39; F -0.39; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.030702983 1.09D-01 -1.62D-02 5 1 1 0 Virial theorem: -V/T = 2.003736 @ MULPOP B 0.46; F -0.46; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.032879364 4.75D-02 -2.18D-03 5 1 1 0 Virial theorem: -V/T = 2.003826 @ MULPOP B 0.46; F -0.46; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.033459558 1.81D-02 -5.80D-04 5 1 1 0 Virial theorem: -V/T = 2.003825 @ MULPOP B 0.46; F -0.46; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.033558165 2.39D-03 -9.86D-05 5 1 1 0 Virial theorem: -V/T = 2.003821 @ MULPOP B 0.46; F -0.46; ----------------------------------------------------------------------------- @ 7 -124.033559530 3.03D-04 -1.36D-06 5 1 1 0 Virial theorem: -V/T = 2.003817 @ MULPOP B 0.46; F -0.46; ----------------------------------------------------------------------------- @ 8 -124.033559546 3.05D-05 -1.60D-08 5 1 1 0 Virial theorem: -V/T = 2.003816 @ MULPOP B 0.46; F -0.46; ----------------------------------------------------------------------------- @ 9 -124.033559546 6.67D-06 -1.39D-10 5 1 1 0 Virial theorem: -V/T = 2.003816 @ MULPOP B 0.46; F -0.46; ----------------------------------------------------------------------------- @ 10 -124.033559546 1.26D-06 -3.72D-12 5 1 1 0 Virial theorem: -V/T = 2.003816 @ MULPOP B 0.46; F -0.46; ----------------------------------------------------------------------------- @ 11 -124.033559546 4.68D-07 -1.99D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.033559546211 4.68D-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 -26.26720996 -7.80288271 -1.51286742 -0.67884836 -0.45349385 0.17714722 0.41135240 0.47864694 0.85741746 1.05587868 1.60744391 1.64524822 2.27765269 4.03048820 4.22735203 8.10452062 2 B1 -0.59706792 0.04256793 0.44612047 0.90324879 1.59355331 4.07827393 3 B2 -0.59706792 0.04256793 0.44612047 0.90324879 1.59355331 4.07827393 4 A2 0.85741746 4.03048820 E(LUMO) : 0.04256793 au (symmetry 2) - E(HOMO) : -0.45349385 au (symmetry 1) ------------------------------------------ gap : 0.49606178 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.033559546211 @ Nuclear repulsion: 14.062500000000 @ Electronic energy: -138.096059546211 @ Final gradient norm: 0.000000468220 Date and time (Linux) : Wed Oct 9 15:34:38 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 0.9997 -0.0052 -0.0161 -0.0112 -0.0040 -0.6090 2 B :s 0.0000 0.0000 0.0836 -0.6503 -0.8365 0.2932 -2.6530 3 B :s 0.0005 0.0029 -0.0220 0.1984 -0.0288 0.1499 3.6025 4 B :pz 0.0005 0.0038 0.0705 -0.1893 0.4410 0.5570 0.4979 5 B :pz 0.0002 -0.0024 -0.0203 0.1028 -0.0806 0.6311 -0.4391 6 B :dxx -0.0001 -0.0010 -0.0047 0.0020 -0.0050 0.0175 -0.1721 7 B :dyy -0.0001 -0.0010 -0.0047 0.0020 -0.0050 0.0175 -0.1721 8 B :dzz 0.0002 -0.0002 0.0092 -0.0193 0.0252 -0.0183 -0.1956 9 F :s 1.0005 0.0002 -0.0066 0.0041 -0.0017 0.0229 0.0002 10 F :s 0.0031 0.0008 0.9490 0.1810 0.0301 -0.1894 -0.0649 11 F :s -0.0016 -0.0015 0.0187 0.0363 0.0218 -0.4603 -0.1297 12 F :pz -0.0009 -0.0007 -0.0398 0.7300 -0.4347 0.3487 -0.0298 13 F :pz 0.0011 0.0014 -0.0018 0.0188 -0.0340 0.1433 0.0108 14 F :dxx -0.0005 0.0001 -0.0021 0.0021 -0.0014 0.0105 0.0019 15 F :dyy -0.0005 0.0001 -0.0021 0.0021 -0.0014 0.0105 0.0019 16 F :dzz -0.0006 -0.0000 0.0013 -0.0091 0.0019 0.0114 -0.0014 Orbital 8 9 10 11 12 13 14 1 B :s -0.2166 -0.0000 -0.0038 0.0174 -0.1927 0.0452 0.0000 2 B :s -1.0559 -0.0000 0.2643 -1.2803 -2.1428 0.1146 0.0000 3 B :s 1.2407 -0.0000 0.3312 -0.6235 0.1848 -0.6315 -0.0000 4 B :pz -1.5931 -0.0000 0.4577 0.5552 -0.1378 -0.7008 0.0000 5 B :pz 1.7987 0.0000 0.0689 -0.3726 0.2541 -0.2588 -0.0000 6 B :dxx -0.0597 -0.4999 -0.3944 0.5791 0.4573 0.1028 0.0154 7 B :dyy -0.0597 0.4999 -0.3944 0.5791 0.4573 0.1028 -0.0154 8 B :dzz 0.0320 0.0000 0.6435 0.6079 0.7214 -0.4220 -0.0000 9 F :s 0.0382 0.0000 -0.0330 -0.1043 0.1010 -0.6877 0.0000 10 F :s 0.1031 0.0000 -0.4098 -0.5156 0.3708 -2.7675 0.0000 11 F :s -0.4899 -0.0000 -0.2506 0.5473 -0.7334 4.3054 -0.0000 12 F :pz -0.3748 -0.0000 -0.0139 -0.9010 0.9415 0.4247 -0.0000 13 F :pz 0.0901 0.0000 0.6783 1.4418 -0.9026 -1.1334 0.0000 14 F :dxx 0.0186 -0.0051 -0.0114 -0.0332 0.0306 -0.1168 -0.5001 15 F :dyy 0.0186 0.0051 -0.0114 -0.0332 0.0306 -0.1168 0.5001 16 F :dzz 0.0001 -0.0000 -0.0021 -0.0140 0.0193 -0.1984 -0.0000 Orbital 15 1 B :s -0.0361 2 B :s -0.0747 3 B :s 0.1737 4 B :pz -0.4483 5 B :pz 0.1333 8 B :dzz -0.2782 9 F :s -0.1427 10 F :s -0.5857 11 F :s 0.8822 12 F :pz 0.1260 13 F :pz -0.4432 14 F :dxx -0.2928 15 F :dyy -0.2928 16 F :dzz 0.5902 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1142 -0.7314 1.6583 -0.0703 -0.0242 0.0504 2 B :px -0.0125 -0.3178 -1.8072 0.1108 -0.2187 0.0093 3 B :dxz -0.0355 0.0073 0.0317 0.9981 -0.3602 0.1548 4 F :px -0.9307 0.2217 0.0067 -0.3435 -1.3291 0.0591 5 F :px -0.0436 0.0705 0.0675 0.1026 1.7785 -0.1144 6 F :dxz 0.0096 0.0045 -0.0062 -0.0275 0.0286 1.0057 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1142 -0.7314 1.6583 -0.0703 -0.0242 0.0504 2 B :py -0.0125 -0.3178 -1.8072 0.1108 -0.2187 0.0093 3 B :dyz -0.0355 0.0073 0.0317 0.9981 -0.3602 0.1548 4 F :py -0.9307 0.2217 0.0067 -0.3435 -1.3291 0.0591 5 F :py -0.0436 0.0705 0.0675 0.1026 1.7785 -0.1144 6 F :dyz 0.0096 0.0045 -0.0062 -0.0275 0.0286 1.0057 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9997 -0.0309 2 F :dxy -0.0103 1.0002 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:34:38 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3006818281513404 Iter. 1: Coupled cluster CC2 energy : -124.2998881565235081 Iter. 2: Coupled cluster CC2 energy : -124.3069503263314317 Iter. 3: Coupled cluster CC2 energy : -124.3115317537975955 Iter. 4: Coupled cluster CC2 energy : -124.3126021982425868 Iter. 5: Coupled cluster CC2 energy : -124.3127260307538791 Iter. 6: Coupled cluster CC2 energy : -124.3127485050838459 Iter. 7: Coupled cluster CC2 energy : -124.3127928178135875 Iter. 8: Coupled cluster CC2 energy : -124.3127875734441830 Iter. 9: Coupled cluster CC2 energy : -124.3127861716097158 Iter. 10: Coupled cluster CC2 energy : -124.3127872303223143 Iter. 11: Coupled cluster CC2 energy : -124.3127869677838646 Iter. 12: Coupled cluster CC2 energy : -124.3127870620105284 Iter. 13: Coupled cluster CC2 energy : -124.3127870437586040 Iter. 14: Coupled cluster CC2 energy : -124.3127870398606092 CC2 energy converged to within 0.10D-07 is -124.312787039861 Final 2-norm of the CC vector function: 1.54666964D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0335595462 Total MP2 energy: -124.3006818282 Total CC2 energy: -124.3127870399 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2332298143 6.3465060857 2 0.2367882082 6.4433349108 3 0.3732036298 10.1553873599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.079557225575385 @@ 1 2 -124.075998831620723 @@ 1 3 -123.939583410029087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4135 % Double Excitation Contribution : 8.5865 % ||T1||/||T2|| : 3.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.667815 | | 3 3 | 1 1 | 61 | | -0.667815 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.063079 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.072660 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.063079 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.072660 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.117246 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.117246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191221 Printed all double excitations greater than 0.058605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5401 % Double Excitation Contribution : 11.4599 % ||T1||/||T2|| : 2.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.189394 | | 2 2 | 1 1 | 56 | | 0.638328 | | 3 3 | 1 1 | 61 | | 0.638328 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.070448 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.070448 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.113692 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.191257 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.113692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.188191 Printed all double excitations greater than 0.067705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1300 % Double Excitation Contribution : 4.8700 % ||T1||/||T2|| : 4.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.926410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.051300 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074969 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074969 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.063731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044136 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2245766359 6.1110411251 2 0.2310527208 6.2872643593 3 0.2618478439 7.1252422857 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.088210403920812 @@ 1 2 -124.081734319028882 @@ 1 3 -124.050939195930312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7303 % Double Excitation Contribution (+/-): 1.8385 % / 1.4312 % ||T1||/||T2|| : 5.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.685373 | | 3 3 | 1 1 | 61 | | 0.685373 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039930 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.039930 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.090201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4668 % Double Excitation Contribution (+/-): 1.0194 % / 2.5138 % ||T1||/||T2|| : 5.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.685918 | | 3 3 | 1 1 | 61 | | 0.685918 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039377 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.039377 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.100670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2440 % Double Excitation Contribution (+/-): 0.2235 % / 0.5325 % ||T1||/||T2|| : 11.4579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.951255 | | 1 1 | 3 5 | 47 | | -0.268513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.018554 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023048 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.025950 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023048 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.025950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017389 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2048317784 5.5737562212 2 0.3610945303 9.8258820011 3 0.3871060711 10.5336920312 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.107955261434853 @@ 2 2 -123.951692509523269 @@ 2 3 -123.925680968740906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8987 % Double Excitation Contribution : 5.1013 % ||T1||/||T2|| : 4.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.257728 | | 2 1 | 1 5 | 21 | | 0.922740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056311 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085581 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074844 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.077740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2907 % Double Excitation Contribution : 7.7093 % ||T1||/||T2|| : 3.4600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.901286 | | 2 1 | 1 4 | 16 | | 0.271039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.067312 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.129988 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108119 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.058743 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.090554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6139 % Double Excitation Contribution : 7.3861 % ||T1||/||T2|| : 3.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.322531 | | 2 1 | 1 4 | 16 | | 0.848211 | | 2 1 | 1 5 | 21 | | 0.284055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056940 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.079527 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071040 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078985 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.062790 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.084794 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.072467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192472 Printed all double excitations greater than 0.054355 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1087154708 2.9582984466 2 0.3196628577 8.6984688389 3 0.3446963836 9.3796657296 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.204071569020769 @@ 2 2 -123.993124182146317 @@ 2 3 -123.968090656271684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4780 % Double Excitation Contribution (+/-): 0.1252 % / 0.3968 % ||T1||/||T2|| : 13.8050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963564 | | 2 1 | 2 5 | 22 | | -0.231093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.015766 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.016834 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.017078 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2947 % Double Excitation Contribution (+/-): 0.7181 % / 1.9872 % ||T1||/||T2|| : 5.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.274368 | | 2 1 | 1 4 | 16 | | 0.918394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049297 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046164 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047949 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.040719 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.037156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5716 % Double Excitation Contribution (+/-): 0.6032 % / 1.8251 % ||T1||/||T2|| : 6.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.933563 | | 2 1 | 1 4 | 16 | | 0.241748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | (-) 1659 | -0.032079 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.062395 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.047944 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.054642 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.038480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2048317784 5.5737562212 2 0.3610945303 9.8258820011 3 0.3871060711 10.5336920312 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.107955261434853 @@ 3 2 -123.951692509523269 @@ 3 3 -123.925680968740906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8987 % Double Excitation Contribution : 5.1013 % ||T1||/||T2|| : 4.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.257728 | | 3 1 | 1 5 | 21 | | 0.922740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056311 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074844 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085581 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.077740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2907 % Double Excitation Contribution : 7.7093 % ||T1||/||T2|| : 3.4600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.901286 | | 3 1 | 1 4 | 16 | | 0.271039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.067312 | | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.058743 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.090554 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108119 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.129988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6139 % Double Excitation Contribution : 7.3861 % ||T1||/||T2|| : 3.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.322531 | | 3 1 | 1 4 | 16 | | 0.848211 | | 3 1 | 1 5 | 21 | | 0.284055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056940 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071040 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.079527 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078985 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.072467 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.062790 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.084794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192472 Printed all double excitations greater than 0.054355 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1087154708 2.9582984466 2 0.3196628577 8.6984688389 3 0.3446963836 9.3796657296 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.204071569020769 @@ 3 2 -123.993124182146317 @@ 3 3 -123.968090656271684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4780 % Double Excitation Contribution (+/-): 0.1252 % / 0.3968 % ||T1||/||T2|| : 13.8050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963564 | | 3 1 | 2 5 | 22 | | -0.231093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.015766 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021163 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.016834 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.017078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2947 % Double Excitation Contribution (+/-): 0.7181 % / 1.9872 % ||T1||/||T2|| : 5.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.274368 | | 3 1 | 1 4 | 16 | | 0.918394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047949 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049297 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.037156 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.040719 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5716 % Double Excitation Contribution (+/-): 0.6032 % / 1.8251 % ||T1||/||T2|| : 6.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.933563 | | 3 1 | 1 4 | 16 | | 0.241748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | (-) 1789 | -0.032079 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.038480 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.054642 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.062395 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.047944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2332300604 6.3465127824 2 0.2352836337 6.4023933561 3 0.6371260203 17.3370809279 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.079556979478852 @@ 4 2 -124.077503406116918 @@ 4 3 -123.675661019585064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9034 % Double Excitation Contribution : 11.0966 % ||T1||/||T2|| : 2.8305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658582 | | 3 2 | 1 1 | 11 | | 0.658582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119922 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.071658 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.111344 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111344 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.071658 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.188577 Printed all double excitations greater than 0.066623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7253 % Double Excitation Contribution : 10.2747 % ||T1||/||T2|| : 2.9551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661602 | | 3 2 | 1 1 | 11 | | -0.661602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.107012 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.072040 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.107012 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107012 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.072040 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.107012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.189447 Printed all double excitations greater than 0.064108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5222 % Double Excitation Contribution : 11.4778 % ||T1||/||T2|| : 2.7771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.655886 | | 3 2 | 2 1 | 12 | | 0.655886 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | -0.075340 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.117046 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | -0.075340 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.108325 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.108325 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.117046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.188172 Printed all double excitations greater than 0.067758 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 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 0.2310511550 6.2872217507 2 0.2343487909 6.3769549883 3 0.6385956892 17.3770726536 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.081735884865765 @@ 4 2 -124.078438248959941 @@ 4 3 -123.674191350663435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4667 % Double Excitation Contribution (+/-): 1.0194 % / 2.5139 % ||T1||/||T2|| : 5.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685916 | | 3 2 | 1 1 | 11 | | 0.685916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052580 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.039380 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048099 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048099 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.039380 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1841 % Double Excitation Contribution (+/-): 1.0375 % / 2.7783 % ||T1||/||T2|| : 5.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685093 | | 3 2 | 1 1 | 11 | | -0.685093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.059819 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039484 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.050865 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050865 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.039484 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6100 % Double Excitation Contribution (+/-): 1.4158 % / 2.9742 % ||T1||/||T2|| : 4.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.682120 | | 3 2 | 2 1 | 12 | | 0.682120 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.045020 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.059489 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.054951 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.045020 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.054951 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.059489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041904 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3127870398606092 Iter. 1: Coupled cluster CCSD energy : -124.3042403676143834 Iter. 2: Coupled cluster CCSD energy : -124.3124572114286650 Iter. 3: Coupled cluster CCSD energy : -124.3180804607951302 Iter. 4: Coupled cluster CCSD energy : -124.3176397947594580 Iter. 5: Coupled cluster CCSD energy : -124.3176773690616983 Iter. 6: Coupled cluster CCSD energy : -124.3174878392588170 Iter. 7: Coupled cluster CCSD energy : -124.3174403522629490 Iter. 8: Coupled cluster CCSD energy : -124.3174428859267664 Iter. 9: Coupled cluster CCSD energy : -124.3174458032524967 Iter. 10: Coupled cluster CCSD energy : -124.3174450182669517 Iter. 11: Coupled cluster CCSD energy : -124.3174458199659114 Iter. 12: Coupled cluster CCSD energy : -124.3174457276975602 Iter. 13: Coupled cluster CCSD energy : -124.3174457224998832 CCSD energy converged to within 0.10D-07 is -124.317445722500 Final 2-norm of the CC vector function: 1.73348019D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3127870399 Total CCSD energy: -124.3174457225 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615913707 7.1182632936 2 0.2865064136 7.7962360990 3 0.3871119754 10.5338526950 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.055854351818866 @@ 1 2 -124.030939308902674 @@ 1 3 -123.930333747095887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4168 % Double Excitation Contribution : 7.5832 % ||T1||/||T2|| : 3.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.672206 | | 3 3 | 1 1 | 61 | | -0.672206 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.087476 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.087476 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.070578 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.070578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192267 Printed all double excitations greater than 0.055075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7528 % Double Excitation Contribution : 7.2472 % ||T1||/||T2|| : 3.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.370486 | | 2 2 | 1 1 | 56 | | 0.606237 | | 3 3 | 1 1 | 61 | | 0.606237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.065765 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.070023 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.070023 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.062078 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.094369 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.062078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192616 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0312 % Double Excitation Contribution : 8.9688 % ||T1||/||T2|| : 3.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.830618 | | 2 2 | 1 1 | 56 | | 0.298034 | | 3 3 | 1 1 | 61 | | 0.298034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.076639 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.075498 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.067988 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.098877 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.069607 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.067988 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.098877 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.069607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059896 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2472742736 6.7286752631 2 0.2567395721 6.9862391396 3 0.2658416424 7.2339190703 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.070171448938652 @@ 1 2 -124.060706150350811 @@ 1 3 -124.051604080101669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4578 % Double Excitation Contribution (+/-): 1.0899 % / 1.4523 % ||T1||/||T2|| : 6.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.680941 | | 3 3 | 1 1 | 61 | | 0.680941 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.045393 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.044937 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.045393 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.044937 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3171 % Double Excitation Contribution (+/-): 0.7843 % / 1.8986 % ||T1||/||T2|| : 6.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.689418 | | 3 3 | 1 1 | 61 | | 0.689418 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.044898 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.046435 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.044898 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.046435 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9340 % Double Excitation Contribution (+/-): 0.1947 % / 0.8714 % ||T1||/||T2|| : 9.6336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.939453 | | 1 1 | 3 5 | 47 | | -0.272274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.024963 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.027868 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.027868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2087493273 5.6803581489 2 0.3600834231 9.7983683732 3 0.3888438965 10.5809806667 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.108696395192965 @@ 2 2 -123.957362299414456 @@ 2 3 -123.928601825950636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5797 % Double Excitation Contribution : 6.4203 % ||T1||/||T2|| : 3.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.231812 | | 2 1 | 1 5 | 21 | | 0.920761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055484 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.058271 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070080 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061808 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.051839 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.105368 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.058501 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.061808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193473 Printed all double excitations greater than 0.050677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8130 % Double Excitation Contribution : 9.1870 % ||T1||/||T2|| : 3.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.891678 | | 1 2 | 3 1 | 28 | | -0.197813 | | 2 1 | 1 4 | 16 | | 0.256876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078612 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.092724 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.070292 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070361 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.144295 | | 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.061949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190592 Printed all double excitations greater than 0.060620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4292 % Double Excitation Contribution : 12.5708 % ||T1||/||T2|| : 2.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.316096 | | 2 1 | 1 4 | 16 | | 0.833875 | | 2 1 | 1 5 | 21 | | 0.235024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.199079 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091306 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.104971 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.103989 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.075594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.187007 Printed all double excitations greater than 0.070911 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177069083 3.2029679063 2 0.3244905660 8.8298374644 3 0.3441793911 9.3655976476 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.199738814187214 @@ 2 2 -123.992955156480974 @@ 2 3 -123.973266331427851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3136 % Double Excitation Contribution (+/-): 0.0979 % / 0.5885 % ||T1||/||T2|| : 12.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962769 | | 2 1 | 2 5 | 22 | | -0.231819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.021663 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9799 % Double Excitation Contribution (+/-): 0.4476 % / 2.5726 % ||T1||/||T2|| : 5.6667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.368754 | | 2 1 | 1 4 | 16 | | 0.881059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.035425 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.073462 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.063469 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.036600 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.036722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5997 % Double Excitation Contribution (+/-): 0.3393 % / 2.0611 % ||T1||/||T2|| : 6.3766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.900235 | | 1 2 | 3 1 | 28 | | -0.205054 | | 2 1 | 1 4 | 16 | | 0.329396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.045045 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.036971 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.035908 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.056019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2087493273 5.6803581489 2 0.3600834231 9.7983683732 3 0.3888438965 10.5809806667 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.108696395192965 @@ 3 2 -123.957362299414442 @@ 3 3 -123.928601825950636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5797 % Double Excitation Contribution : 6.4203 % ||T1||/||T2|| : 3.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.231812 | | 3 1 | 1 5 | 21 | | 0.920761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055484 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.058271 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070080 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.061808 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.051839 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.105368 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.058501 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.061808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193473 Printed all double excitations greater than 0.050677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8130 % Double Excitation Contribution : 9.1870 % ||T1||/||T2|| : 3.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.891678 | | 1 3 | 3 1 | 30 | | -0.197813 | | 3 1 | 1 4 | 16 | | 0.256876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078612 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.144295 | | 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.061949 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.070292 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.070361 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.092724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190592 Printed all double excitations greater than 0.060620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4292 % Double Excitation Contribution : 12.5708 % ||T1||/||T2|| : 2.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.316096 | | 3 1 | 1 4 | 16 | | 0.833875 | | 3 1 | 1 5 | 21 | | 0.235024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.199079 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091306 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.075594 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.104971 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.103989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.187007 Printed all double excitations greater than 0.070911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177069083 3.2029679063 2 0.3244905660 8.8298374644 3 0.3441793911 9.3655976476 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.199738814187214 @@ 3 2 -123.992955156480974 @@ 3 3 -123.973266331427851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3136 % Double Excitation Contribution (+/-): 0.0979 % / 0.5885 % ||T1||/||T2|| : 12.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962769 | | 3 1 | 2 5 | 22 | | -0.231819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.021663 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9799 % Double Excitation Contribution (+/-): 0.4476 % / 2.5726 % ||T1||/||T2|| : 5.6667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.368754 | | 3 1 | 1 4 | 16 | | 0.881059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.035425 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.073462 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.036722 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.063469 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.036600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5997 % Double Excitation Contribution (+/-): 0.3393 % / 2.0611 % ||T1||/||T2|| : 6.3766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.900235 | | 1 3 | 3 1 | 30 | | -0.205054 | | 3 1 | 1 4 | 16 | | 0.329396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.056019 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.036971 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.035908 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.030986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615883849 7.1181820454 2 0.2638513159 7.1797595300 3 0.4244178194 11.5489963502 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.055857337635160 @@ 4 2 -124.053594406644663 @@ 4 3 -123.893027903064350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2393 % Double Excitation Contribution : 8.7607 % ||T1||/||T2|| : 3.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.667911 | | 3 2 | 1 1 | 11 | | 0.667911 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.071474 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073597 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.086922 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.066655 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.066655 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.086922 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.073597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5032 % Double Excitation Contribution : 7.4968 % ||T1||/||T2|| : 3.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672528 | | 3 2 | 1 1 | 11 | | -0.672528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063752 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.088330 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063752 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063752 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.088330 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192357 Printed all double excitations greater than 0.054761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5647 % Double Excitation Contribution : 95.4353 % ||T1||/||T2|| : 0.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.073663 | | 3 2 | 1 1 | 11 | | 0.073663 | | 4 1 | 1 5 | 9 | | 0.185251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.042730 Printed all double excitations greater than 0.195382 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567367295 6.9861617882 2 0.2606527508 7.0927221468 3 0.3898371666 10.6080089192 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.060708992962702 @@ 4 2 -124.056792971722501 @@ 4 3 -123.927608555918184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3171 % Double Excitation Contribution (+/-): 0.7843 % / 1.8987 % ||T1||/||T2|| : 6.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689416 | | 3 2 | 1 1 | 11 | | 0.689416 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.044896 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046437 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.044896 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8791 % Double Excitation Contribution (+/-): 0.7902 % / 2.3307 % ||T1||/||T2|| : 5.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688210 | | 3 2 | 1 1 | 11 | | -0.688210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042618 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.036340 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.044909 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.046290 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.044909 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046290 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2018 % Double Excitation Contribution (+/-): 4.3657 % / 89.4325 % ||T1||/||T2|| : 0.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.174505 | | 3 2 | 1 1 | 11 | | -0.174505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881153 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.201664 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.201664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.049807 Printed all double excitations greater than 0.193699 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3174457224998832 Iter. 1: Coupled cluster CC3 energy : -124.3283907248411850 Iter. 2: Coupled cluster CC3 energy : -124.3273809924431106 Iter. 3: Coupled cluster CC3 energy : -124.3286696627459378 Iter. 4: Coupled cluster CC3 energy : -124.3291118262644375 Iter. 5: Coupled cluster CC3 energy : -124.3291599879847240 Iter. 6: Coupled cluster CC3 energy : -124.3291206083886067 Iter. 7: Coupled cluster CC3 energy : -124.3291237423777460 Iter. 8: Coupled cluster CC3 energy : -124.3291237586139459 Iter. 9: Coupled cluster CC3 energy : -124.3291240318070408 Iter. 10: Coupled cluster CC3 energy : -124.3291240791347860 Iter. 11: Coupled cluster CC3 energy : -124.3291240918060794 Iter. 12: Coupled cluster CC3 energy : -124.3291241006221099 CC3 energy converged to within 0.10D-07 is -124.329124100622 Final 2-norm of the CC vector function: 4.51198436D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3174457225 Total CC3 energy: -124.3291241006 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.387112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2437417435 6.6325502309 2 0.2538764396 6.9083293397 3 0.3771351664 10.2623699132 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.085382357103654 @@ 1 2 -124.075247661025728 @@ 1 3 -123.951988934178857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3003 % Double Excitation Contribution : 14.6997 % ||T1||/||T2|| : 2.4089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.643892 | | 3 3 | 1 1 | 61 | | -0.643892 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.134620 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.134620 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135675 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.184716 Printed all double excitations greater than 0.076680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6922 % Double Excitation Contribution : 19.3078 % ||T1||/||T2|| : 2.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.330430 | | 2 2 | 1 1 | 56 | | 0.568878 | | 3 3 | 1 1 | 61 | | 0.568878 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.120406 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.120406 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.134577 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.250766 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.134577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.179658 Printed all double excitations greater than 0.087881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0805 % Double Excitation Contribution : 13.9195 % ||T1||/||T2|| : 2.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.868981 | | 2 2 | 1 1 | 56 | | 0.187010 | | 3 3 | 1 1 | 61 | | 0.187010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.075104 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.080717 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.080717 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.096048 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.146533 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.086350 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.146533 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.086350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.185559 Printed all double excitations greater than 0.074618 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= 0.377135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243918 6.637335 2 0.254246 6.918399 3 0.377212 10.264469 Converged root to diff. -0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.951911784088182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3664 % Double Excitation Contribution : 14.6336 % ||T1||/||T2|| : 2.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.644153 | | 3 3 | 1 1 | 61 | | -0.644153 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.134292 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.134292 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135097 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.184788 Printed all double excitations greater than 0.076508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8548 % Double Excitation Contribution : 19.1452 % ||T1||/||T2|| : 2.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.330705 | | 2 2 | 1 1 | 56 | | 0.569505 | | 3 3 | 1 1 | 61 | | 0.569505 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.119986 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.119986 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.133862 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.249017 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.133862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.179839 Printed all double excitations greater than 0.087510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1188 % Double Excitation Contribution : 13.8812 % ||T1||/||T2|| : 2.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.868742 | | 2 2 | 1 1 | 56 | | 0.188033 | | 3 3 | 1 1 | 61 | | 0.188033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.075128 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.080469 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.080469 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.095492 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.146319 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.086280 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.146319 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.086280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.185600 Printed all double excitations greater than 0.074515 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= 0.254246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245902 6.691332 2 0.258225 7.026664 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= 0.258225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245845 6.689781 2 0.258115 7.023656 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= 0.258115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245845 6.689796 2 0.258117 7.023721 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.071007107547501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0858 % Double Excitation Contribution : 13.9142 % ||T1||/||T2|| : 2.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.647021 | | 3 3 | 1 1 | 61 | | -0.647021 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.130444 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.130444 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.128987 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.128987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.185565 Printed all double excitations greater than 0.074603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5221 % Double Excitation Contribution : 17.4779 % ||T1||/||T2|| : 2.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.333529 | | 2 2 | 1 1 | 56 | | 0.575831 | | 3 3 | 1 1 | 61 | | 0.575831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.115307 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.115307 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.126216 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.230790 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.126216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.181683 Printed all double excitations greater than 0.083613 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246022 6.694586 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246021 6.694563 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.083103443877391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1508 % Double Excitation Contribution : 13.8492 % ||T1||/||T2|| : 2.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.647277 | | 3 3 | 1 1 | 61 | | -0.647277 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.130130 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.130130 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.128399 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.128399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.185635 Printed all double excitations greater than 0.074429 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.265842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378408237 6.4719780348 2 0.2444493605 6.6518054696 3 0.2622203202 7.1353778805 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.091283276910019 @@ 1 2 -124.084674740080203 @@ 1 3 -124.066903780428191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4965 % Double Excitation Contribution (+/-): 3.0210 % / 2.4825 % ||T1||/||T2|| : 4.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.675046 | | 3 3 | 1 1 | 61 | | 0.675046 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067695 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067464 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067695 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067464 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.111485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1795 % Double Excitation Contribution (+/-): 1.5910 % / 4.2295 % ||T1||/||T2|| : 4.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.676559 | | 3 3 | 1 1 | 61 | | 0.676559 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.066644 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.069718 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.066644 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.069718 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.121470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3862 % Double Excitation Contribution (+/-): 0.3253 % / 1.2885 % ||T1||/||T2|| : 7.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.945898 | | 1 1 | 3 5 | 47 | | -0.266103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.028059 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028556 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.038605 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028556 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.038605 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.026964 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.026964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025407 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= 0.262220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237884 6.473166 2 0.244499 6.653167 3 0.262230 7.135637 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.066894275546758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5058 % Double Excitation Contribution (+/-): 3.0144 % / 2.4798 % ||T1||/||T2|| : 4.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.675073 | | 3 3 | 1 1 | 61 | | 0.675073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067647 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067422 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067647 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067422 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.111304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1892 % Double Excitation Contribution (+/-): 1.5887 % / 4.2221 % ||T1||/||T2|| : 4.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.676595 | | 3 3 | 1 1 | 61 | | 0.676595 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.066594 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.069674 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.066594 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.069674 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.121285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3862 % Double Excitation Contribution (+/-): 0.3253 % / 1.2885 % ||T1||/||T2|| : 7.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.945895 | | 1 1 | 3 5 | 47 | | -0.266102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.028059 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028556 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.038605 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028556 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.038605 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.026964 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.026964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025407 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= 0.244499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238026 6.477016 2 0.244687 6.658277 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= 0.244687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238028 6.477065 2 0.244689 6.658323 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.084435209495652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5554 % Double Excitation Contribution (+/-): 2.9766 % / 2.4679 % ||T1||/||T2|| : 4.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.675263 | | 3 3 | 1 1 | 61 | | 0.675263 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067383 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067163 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067383 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067163 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.110198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2407 % Double Excitation Contribution (+/-): 1.5769 % / 4.1824 % ||T1||/||T2|| : 4.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.676799 | | 3 3 | 1 1 | 61 | | 0.676799 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.066309 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.069409 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.066309 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.069409 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.120245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047997 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238083 6.478568 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 -124.091041109374117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5729 % Double Excitation Contribution (+/-): 2.9639 % / 2.4631 % ||T1||/||T2|| : 4.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.675327 | | 3 3 | 1 1 | 61 | | 0.675327 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067292 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067067 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067292 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067067 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.109831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046592 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.388844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2062355470 5.6119547064 2 0.3496352592 9.5140593717 3 0.3702813111 10.0758670226 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.122888553652032 @@ 2 2 -123.979488841413229 @@ 2 3 -123.958842789502768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1650 % Double Excitation Contribution : 8.8350 % ||T1||/||T2|| : 3.2123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.229142 | | 2 1 | 1 5 | 21 | | 0.909289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090737 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081210 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063523 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065000 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064073 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.124230 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.067435 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190961 Printed all double excitations greater than 0.059448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5345 % Double Excitation Contribution : 22.4655 % ||T1||/||T2|| : 1.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.715795 | | 2 1 | 1 4 | 16 | | 0.469368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.152797 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.125705 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.106232 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.239904 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.105843 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.174035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.176107 Printed all double excitations greater than 0.094795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5738 % Double Excitation Contribution : 24.4262 % ||T1||/||T2|| : 1.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.527814 | | 2 1 | 1 4 | 16 | | 0.634025 | | 2 1 | 1 5 | 21 | | 0.209806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.191257 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.124115 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.178126 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.180175 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.112001 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.132683 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.130634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.173866 Printed all double excitations greater than 0.098846 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= 0.370281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206321 5.614267 2 0.349887 9.520902 3 0.370608 10.084753 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= 0.370608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206319 5.614221 2 0.349882 9.520771 3 0.370602 10.084593 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.958522123292482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2060 % Double Excitation Contribution : 8.7940 % ||T1||/||T2|| : 3.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.229064 | | 2 1 | 1 5 | 21 | | 0.909526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090221 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080630 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063415 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065147 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064056 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.123969 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.067324 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8298 % Double Excitation Contribution : 22.1702 % ||T1||/||T2|| : 1.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.720348 | | 2 1 | 1 4 | 16 | | 0.465432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.151559 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.125729 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.106102 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.236526 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.103435 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.174284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.176442 Printed all double excitations greater than 0.094171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7441 % Double Excitation Contribution : 24.2559 % ||T1||/||T2|| : 1.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.523870 | | 2 1 | 1 4 | 16 | | 0.638441 | | 2 1 | 1 5 | 21 | | 0.210774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.192636 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.124373 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.177919 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.178603 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.110625 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.130549 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.129865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.174062 Printed all double excitations greater than 0.098501 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= 0.349882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206412 5.616753 2 0.350150 9.528067 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= 0.350150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206411 5.616716 2 0.350146 9.527966 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.978977798570213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2499 % Double Excitation Contribution : 8.7501 % ||T1||/||T2|| : 3.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.228934 | | 2 1 | 1 5 | 21 | | 0.909791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089674 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080005 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063313 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065290 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064042 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.123693 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.067212 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191050 Printed all double excitations greater than 0.059161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1407 % Double Excitation Contribution : 21.8593 % ||T1||/||T2|| : 1.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.725180 | | 2 1 | 1 4 | 16 | | 0.461137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.150281 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.125728 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.105969 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.232888 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.100922 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.174563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.176794 Printed all double excitations greater than 0.093508 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207005 5.632887 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207002 5.632819 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.122121816216719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5157 % Double Excitation Contribution : 8.4843 % ||T1||/||T2|| : 3.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.228286 | | 2 1 | 1 5 | 21 | | 0.911362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086231 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.076186 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.062668 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.066243 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063928 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.121949 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.066478 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190456142 3.2393959464 2 0.3106714443 8.4538000346 3 0.3401645362 9.2563478899 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.210078486426553 @@ 2 2 -124.018452656295977 @@ 2 3 -123.988959564394222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9890 % Double Excitation Contribution (+/-): 0.1634 % / 0.8475 % ||T1||/||T2|| : 9.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962468 | | 2 1 | 2 5 | 22 | | -0.225149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020257 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020282 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025652 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024046 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025856 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.027148 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6032 % Double Excitation Contribution (+/-): 2.0051 % / 7.3917 % ||T1||/||T2|| : 3.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.903436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096600 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.094580 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.114092 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.135884 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.104713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.190371 Printed all double excitations greater than 0.061308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4219 % Double Excitation Contribution (+/-): 0.9921 % / 4.5859 % ||T1||/||T2|| : 4.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.931541 | | 1 2 | 3 1 | 28 | | -0.226341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.076560 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.060651 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.069628 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049701 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.053686 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.052525 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.084753 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.058219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047236 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= 0.340165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119051 3.239552 2 0.310756 8.456108 3 0.340189 9.257001 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.988935546171106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.1632 % / 0.8471 % ||T1||/||T2|| : 9.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962469 | | 2 1 | 2 5 | 22 | | -0.225155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020250 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020251 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025620 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024036 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025865 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.027135 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6455 % Double Excitation Contribution (+/-): 1.9915 % / 7.3630 % ||T1||/||T2|| : 3.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.903551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096592 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.094463 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.113562 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.135359 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.104377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4333 % Double Excitation Contribution (+/-): 0.9885 % / 4.5782 % ||T1||/||T2|| : 4.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.931445 | | 1 2 | 3 1 | 28 | | -0.226279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.076444 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.060532 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.069509 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049681 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.053532 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.052401 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.084690 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.058138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047188 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= 0.310756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119101 3.240911 2 0.311298 8.470848 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= 0.311298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119101 3.240909 2 0.311298 8.470855 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 -124.017825891410340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.1616 % / 0.8416 % ||T1||/||T2|| : 9.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962467 | | 2 1 | 2 5 | 22 | | -0.225288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020162 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020038 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025391 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023991 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025869 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026916 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9713 % Double Excitation Contribution (+/-): 1.8867 % / 7.1419 % ||T1||/||T2|| : 3.1742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096997 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.094038 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.109299 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.131117 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.100868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119387 3.248688 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119387 3.248687 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 -124.209737038022453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0365 % Double Excitation Contribution (+/-): 0.1530 % / 0.8105 % ||T1||/||T2|| : 10.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962497 | | 2 1 | 2 5 | 22 | | -0.225873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019689 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024175 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023677 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025832 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.025521 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.388844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2062355470 5.6119547064 2 0.3496352592 9.5140593717 3 0.3702813111 10.0758670226 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.122888553652032 @@ 3 2 -123.979488841413229 @@ 3 3 -123.958842789502768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1650 % Double Excitation Contribution : 8.8350 % ||T1||/||T2|| : 3.2123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.229142 | | 3 1 | 1 5 | 21 | | 0.909289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081210 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090737 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063523 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065000 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064073 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.124230 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.067435 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190961 Printed all double excitations greater than 0.059448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5345 % Double Excitation Contribution : 22.4655 % ||T1||/||T2|| : 1.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.715795 | | 3 1 | 1 4 | 16 | | 0.469368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.152797 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.174035 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.106232 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.105843 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.239904 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.125705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.176107 Printed all double excitations greater than 0.094795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5738 % Double Excitation Contribution : 24.4262 % ||T1||/||T2|| : 1.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.527814 | | 3 1 | 1 4 | 16 | | 0.634025 | | 3 1 | 1 5 | 21 | | 0.209806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.191257 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.112001 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.180175 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.124115 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.178126 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.130634 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.132683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.173866 Printed all double excitations greater than 0.098846 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= 0.370281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206321 5.614267 2 0.349887 9.520902 3 0.370608 10.084753 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= 0.370608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206319 5.614221 2 0.349882 9.520771 3 0.370602 10.084593 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.958522123292482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2060 % Double Excitation Contribution : 8.7940 % ||T1||/||T2|| : 3.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.229064 | | 3 1 | 1 5 | 21 | | 0.909526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080630 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090221 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063415 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065147 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064056 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.123969 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.067324 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8298 % Double Excitation Contribution : 22.1702 % ||T1||/||T2|| : 1.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.720348 | | 3 1 | 1 4 | 16 | | 0.465432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.151559 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.174284 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.106102 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.103435 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.236526 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.125729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.176442 Printed all double excitations greater than 0.094171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7441 % Double Excitation Contribution : 24.2559 % ||T1||/||T2|| : 1.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.523870 | | 3 1 | 1 4 | 16 | | 0.638441 | | 3 1 | 1 5 | 21 | | 0.210774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.192636 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.110625 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.178603 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.124373 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.177919 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.129865 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.130549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.174062 Printed all double excitations greater than 0.098501 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= 0.349882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206412 5.616753 2 0.350150 9.528067 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= 0.350150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206411 5.616716 2 0.350146 9.527966 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.978977798570213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2499 % Double Excitation Contribution : 8.7501 % ||T1||/||T2|| : 3.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.228934 | | 3 1 | 1 5 | 21 | | 0.909791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080005 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089674 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063313 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065290 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064042 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.123693 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.067212 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191050 Printed all double excitations greater than 0.059161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1407 % Double Excitation Contribution : 21.8593 % ||T1||/||T2|| : 1.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.725180 | | 3 1 | 1 4 | 16 | | 0.461137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.150281 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.174563 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.105969 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.100922 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.232888 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.125728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.176794 Printed all double excitations greater than 0.093508 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207005 5.632887 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207002 5.632819 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.122121816216719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5157 % Double Excitation Contribution : 8.4843 % ||T1||/||T2|| : 3.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.228286 | | 3 1 | 1 5 | 21 | | 0.911362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.076186 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086231 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.062668 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.066243 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063928 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.121949 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.066478 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190456142 3.2393959464 2 0.3106714443 8.4538000346 3 0.3401645362 9.2563478899 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.210078486426568 @@ 3 2 -124.018452656295977 @@ 3 3 -123.988959564394207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9890 % Double Excitation Contribution (+/-): 0.1634 % / 0.8475 % ||T1||/||T2|| : 9.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962468 | | 3 1 | 2 5 | 22 | | -0.225149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020257 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025652 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024046 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025856 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.027148 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021183 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6032 % Double Excitation Contribution (+/-): 2.0051 % / 7.3917 % ||T1||/||T2|| : 3.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.903436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096600 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.135884 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.094580 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.114092 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.104713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.190371 Printed all double excitations greater than 0.061308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4219 % Double Excitation Contribution (+/-): 0.9921 % / 4.5859 % ||T1||/||T2|| : 4.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.931541 | | 1 3 | 3 1 | 30 | | -0.226341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.084753 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.069628 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.052525 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.049701 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.076560 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.053686 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.058219 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.060651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047236 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= 0.340165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119051 3.239552 2 0.310756 8.456108 3 0.340189 9.257001 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.988935546171106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.1632 % / 0.8471 % ||T1||/||T2|| : 9.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962469 | | 3 1 | 2 5 | 22 | | -0.225155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020250 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025620 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024036 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025865 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.027135 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021177 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6455 % Double Excitation Contribution (+/-): 1.9915 % / 7.3630 % ||T1||/||T2|| : 3.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.903551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096592 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.135359 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.094463 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.113562 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.104377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4333 % Double Excitation Contribution (+/-): 0.9885 % / 4.5782 % ||T1||/||T2|| : 4.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.931445 | | 1 3 | 3 1 | 30 | | -0.226279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.084690 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.069509 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.052401 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.049681 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.076444 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.053532 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.058138 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.060532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047188 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= 0.310756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119101 3.240911 2 0.311298 8.470848 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= 0.311298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119101 3.240909 2 0.311298 8.470855 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 -124.017825891410340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.1616 % / 0.8416 % ||T1||/||T2|| : 9.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962467 | | 3 1 | 2 5 | 22 | | -0.225288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020162 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025391 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023991 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025869 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.026916 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021031 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9713 % Double Excitation Contribution (+/-): 1.8867 % / 7.1419 % ||T1||/||T2|| : 3.1742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096997 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.131117 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.094038 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.109299 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.100868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.190758 Printed all double excitations greater than 0.060095 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119387 3.248688 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119387 3.248687 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 -124.209737038022453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0365 % Double Excitation Contribution (+/-): 0.1530 % / 0.8105 % ||T1||/||T2|| : 10.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962497 | | 3 1 | 2 5 | 22 | | -0.225873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019689 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024175 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023677 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025832 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.025521 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019631 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.424418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430487882 6.6136939571 2 0.2465226888 6.7082236017 3 0.3771973183 10.2640611523 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.086075312436577 @@ 4 2 -124.082601411811495 @@ 4 3 -123.951926782284445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6072 % Double Excitation Contribution : 18.3928 % ||T1||/||T2|| : 2.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.629745 | | 3 2 | 1 1 | 11 | | 0.629745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137565 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.133201 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.132612 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.132612 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.133201 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.137565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.180673 Printed all double excitations greater than 0.085774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9086 % Double Excitation Contribution : 17.0914 % ||T1||/||T2|| : 2.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.634795 | | 3 2 | 1 1 | 11 | | -0.634795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.131772 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.134227 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.131772 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.131772 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.134227 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.131772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.182108 Printed all double excitations greater than 0.082684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3828 % Double Excitation Contribution : 96.6172 % ||T1||/||T2|| : 0.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.067133 | | 3 2 | 1 1 | 11 | | 0.067133 | | 4 1 | 1 5 | 9 | | 0.156201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.930025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.036785 Printed all double excitations greater than 0.196588 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= 0.377197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243920 6.637400 2 0.247323 6.730003 3 0.378471 10.298717 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= 0.378471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243895 6.636725 2 0.247299 6.729347 3 0.378437 10.297804 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.950686754538125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0393 % Double Excitation Contribution : 17.9607 % ||T1||/||T2|| : 2.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.631478 | | 3 2 | 1 1 | 11 | | 0.631478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.135054 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.131669 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129986 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129986 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.131669 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.135054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.181151 Printed all double excitations greater than 0.084760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3447 % Double Excitation Contribution : 16.6553 % ||T1||/||T2|| : 2.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.636531 | | 3 2 | 1 1 | 11 | | -0.636531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.128999 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.132754 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.128999 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.128999 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.132754 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.182587 Printed all double excitations greater than 0.081622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4146 % Double Excitation Contribution : 96.5854 % ||T1||/||T2|| : 0.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.067537 | | 3 2 | 1 1 | 11 | | 0.067537 | | 4 1 | 1 5 | 9 | | 0.156922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.930072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.036957 Printed all double excitations greater than 0.196556 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= 0.247299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246002 6.694068 2 0.249243 6.782251 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= 0.249243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245972 6.693237 2 0.249213 6.781438 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.079910833031605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0770 % Double Excitation Contribution : 16.9230 % ||T1||/||T2|| : 2.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.635623 | | 3 2 | 1 1 | 11 | | 0.635623 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128916 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.127846 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123591 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.123591 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.127846 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.182293 Printed all double excitations greater than 0.082275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3865 % Double Excitation Contribution : 15.6135 % ||T1||/||T2|| : 2.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.640661 | | 3 2 | 1 1 | 11 | | -0.640661 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.122267 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.129075 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.122267 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.122267 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.129075 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.122267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.183724 Printed all double excitations greater than 0.079028 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246021 6.694578 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.083102866729433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0988 % Double Excitation Contribution : 16.9012 % ||T1||/||T2|| : 2.2174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.635708 | | 3 2 | 1 1 | 11 | | 0.635708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128779 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.127791 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123454 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.123454 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.127791 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.182317 Printed all double excitations greater than 0.082222 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.389837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2428670920 6.6087497537 2 0.2444721925 6.6524267581 3 0.3268185986 8.8931864524 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.086257008573412 @@ 4 2 -124.084651908147933 @@ 4 3 -124.002305502062285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7667 % Double Excitation Contribution (+/-): 1.6824 % / 4.5509 % ||T1||/||T2|| : 3.8785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674922 | | 3 2 | 1 1 | 11 | | 0.674922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067290 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.068726 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.071840 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.062178 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.062178 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.068726 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.071840 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.067290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.049933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0342 % Double Excitation Contribution (+/-): 1.7488 % / 5.2170 % ||T1||/||T2|| : 3.6546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672500 | | 3 2 | 1 1 | 11 | | -0.672500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.060340 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.071333 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.069638 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.072138 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.063488 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.063488 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.069638 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.072138 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.071333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7713 % Double Excitation Contribution (+/-): 9.5706 % / 83.6581 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.181473 | | 3 2 | 1 1 | 11 | | -0.181473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.290384 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.846575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.052043 Printed all double excitations greater than 0.193110 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= 0.326819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243710 6.631685 2 0.245454 6.679147 3 0.329006 8.952705 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= 0.329006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243671 6.630622 2 0.245413 6.678037 3 0.328932 8.950707 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.000191668541177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9819 % Double Excitation Contribution (+/-): 1.6345 % / 4.3835 % ||T1||/||T2|| : 3.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675775 | | 3 2 | 1 1 | 11 | | 0.675775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.065266 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.067629 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.070772 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060033 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060033 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.067629 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.070772 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.065266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2685 % Double Excitation Contribution (+/-): 1.6962 % / 5.0353 % ||T1||/||T2|| : 3.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.673431 | | 3 2 | 1 1 | 11 | | -0.673431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.059085 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.069451 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.068475 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.071032 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.061419 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061419 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.068475 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.071032 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193151 Printed all double excitations greater than 0.051890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7960 % Double Excitation Contribution (+/-): 9.4041 % / 83.8000 % ||T1||/||T2|| : 0.2700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.181842 | | 3 2 | 1 1 | 11 | | -0.181842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.287774 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.848304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.052138 Printed all double excitations greater than 0.193084 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= 0.245413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244684 6.658189 2 0.246590 6.710068 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= 0.246590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244661 6.657554 2 0.246601 6.710353 Converged root to diff. -0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.082523175171502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2347 % Double Excitation Contribution (+/-): 1.5778 % / 4.1874 % ||T1||/||T2|| : 4.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676778 | | 3 2 | 1 1 | 11 | | 0.676778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062863 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.066326 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.069455 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057499 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057499 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.066326 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.069455 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5481 % Double Excitation Contribution (+/-): 1.6338 % / 4.8182 % ||T1||/||T2|| : 3.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674539 | | 3 2 | 1 1 | 11 | | -0.674539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.057610 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.067168 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.067097 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.069599 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.058947 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.058947 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.067097 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.069599 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.067168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050801 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244694 6.658449 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.084430581097067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2398 % Double Excitation Contribution (+/-): 1.5767 % / 4.1836 % ||T1||/||T2|| : 4.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676796 | | 3 2 | 1 1 | 11 | | 0.676796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062819 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.066305 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.069424 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057460 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057460 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.066305 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.069424 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048001 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0335595462 Total MP2 energy: -124.3006818282 Total CC2 energy: -124.3127870399 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2332298 | 6.34651 | 51188.027 | 91.41 | | ^1A1 | 2 | 0.2367882 | 6.44333 | 51969.004 | 88.54 | | ^1A1 | 3 | 0.3732036 | 10.15539 | 81908.728 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2245766 | 6.11104 | 49288.874 | 96.73 | | ^3A1 | 2 | 0.2310527 | 6.28726 | 50710.210 | 96.47 | | ^3A1 | 3 | 0.2618478 | 7.12524 | 57468.958 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2048318 | 5.57376 | 44955.379 | 94.90 | | ^1B1 | 2 | 0.3610945 | 9.82588 | 79251.088 | 92.29 | | ^1B1 | 3 | 0.3871061 | 10.53369 | 84959.961 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1087155 | 2.95830 | 23860.288 | 99.48 | | ^3B1 | 2 | 0.3196629 | 8.69847 | 70157.887 | 97.29 | | ^3B1 | 3 | 0.3446964 | 9.37967 | 75652.111 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2048318 | 5.57376 | 44955.379 | 94.90 | | ^1B2 | 2 | 0.3610945 | 9.82588 | 79251.088 | 92.29 | | ^1B2 | 3 | 0.3871061 | 10.53369 | 84959.961 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1087155 | 2.95830 | 23860.288 | 99.48 | | ^3B2 | 2 | 0.3196629 | 8.69847 | 70157.887 | 97.29 | | ^3B2 | 3 | 0.3446964 | 9.37967 | 75652.111 | 97.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2332301 | 6.34651 | 51188.081 | 88.90 | | ^1A2 | 2 | 0.2352836 | 6.40239 | 51638.788 | 89.73 | | ^1A2 | 3 | 0.6371260 | 17.33708 | 139832.997 | 88.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2310512 | 6.28722 | 50709.867 | 96.47 | | ^3A2 | 2 | 0.2343488 | 6.37695 | 51433.614 | 96.18 | | ^3A2 | 3 | 0.6385957 | 17.37707 | 140155.552 | 95.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0795572256 2 ^1A1 -124.0759988316 3 ^1A1 -123.9395834100 1 ^3A1 -124.0882104039 2 ^3A1 -124.0817343190 3 ^3A1 -124.0509391959 1 ^1B1 -124.1079552614 2 ^1B1 -123.9516925095 3 ^1B1 -123.9256809687 1 ^3B1 -124.2040715690 2 ^3B1 -123.9931241821 3 ^3B1 -123.9680906563 1 ^1B2 -124.1079552614 2 ^1B2 -123.9516925095 3 ^1B2 -123.9256809687 1 ^3B2 -124.2040715690 2 ^3B2 -123.9931241821 3 ^3B2 -123.9680906563 1 ^1A2 -124.0795569795 2 ^1A2 -124.0775034061 3 ^1A2 -123.6756610196 1 ^3A2 -124.0817358849 2 ^3A2 -124.0784382490 3 ^3A2 -123.6741913507 Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3127870399 Total CCSD energy: -124.3174457225 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2615914 | 7.11826 | 57412.669 | 92.42 | | ^1A1 | 2 | 0.2865064 | 7.79624 | 62880.889 | 92.75 | | ^1A1 | 3 | 0.3871120 | 10.53385 | 84961.257 | 91.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2472743 | 6.72868 | 54270.430 | 97.46 | | ^3A1 | 2 | 0.2567396 | 6.98624 | 56347.822 | 97.32 | | ^3A1 | 3 | 0.2658416 | 7.23392 | 58345.496 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2087493 | 5.68036 | 45815.181 | 93.58 | | ^1B1 | 2 | 0.3600834 | 9.79837 | 79029.176 | 90.81 | | ^1B1 | 3 | 0.3888439 | 10.58098 | 85341.370 | 87.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177069 | 3.20297 | 25833.680 | 99.31 | | ^3B1 | 2 | 0.3244906 | 8.82984 | 71217.447 | 96.98 | | ^3B1 | 3 | 0.3441794 | 9.36560 | 75538.644 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2087493 | 5.68036 | 45815.181 | 93.58 | | ^1B2 | 2 | 0.3600834 | 9.79837 | 79029.176 | 90.81 | | ^1B2 | 3 | 0.3888439 | 10.58098 | 85341.370 | 87.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177069 | 3.20297 | 25833.680 | 99.31 | | ^3B2 | 2 | 0.3244906 | 8.82984 | 71217.447 | 96.98 | | ^3B2 | 3 | 0.3441794 | 9.36560 | 75538.644 | 97.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2615884 | 7.11818 | 57412.014 | 91.24 | | ^1A2 | 2 | 0.2638513 | 7.17976 | 57908.670 | 92.50 | | ^1A2 | 3 | 0.4244178 | 11.54900 | 93148.944 | 4.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2567367 | 6.98616 | 56347.199 | 97.32 | | ^3A2 | 2 | 0.2606528 | 7.09272 | 57206.666 | 96.88 | | ^3A2 | 3 | 0.3898372 | 10.60801 | 85559.368 | 6.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0558543518 2 ^1A1 -124.0309393089 3 ^1A1 -123.9303337471 1 ^3A1 -124.0701714489 2 ^3A1 -124.0607061504 3 ^3A1 -124.0516040801 1 ^1B1 -124.1086963952 2 ^1B1 -123.9573622994 3 ^1B1 -123.9286018260 1 ^3B1 -124.1997388142 2 ^3B1 -123.9929551565 3 ^3B1 -123.9732663314 1 ^1B2 -124.1086963952 2 ^1B2 -123.9573622994 3 ^1B2 -123.9286018260 1 ^3B2 -124.1997388142 2 ^3B2 -123.9929551565 3 ^3B2 -123.9732663314 1 ^1A2 -124.0558573376 2 ^1A2 -124.0535944066 3 ^1A2 -123.8930279031 1 ^3A2 -124.0607089930 2 ^3A2 -124.0567929717 3 ^3A2 -123.9276085559 Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3174457225 Total CC3 energy: -124.3291241006 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2460207 | 6.69456 | 53995.292 | 86.15 | | ^1A1 | 2 | 0.2581170 | 7.02372 | 56650.131 | 82.52 | | ^1A1 | 3 | 0.3772123 | 10.26447 | 82788.533 | 86.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2380830 | 6.47857 | 52253.176 | 94.57 | | ^3A1 | 2 | 0.2446889 | 6.65832 | 53703.004 | 94.24 | | ^3A1 | 3 | 0.2622298 | 7.13564 | 57552.794 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2070023 | 5.63282 | 45431.750 | 91.52 | | ^1B1 | 2 | 0.3501463 | 9.52797 | 76848.230 | 78.14 | | ^1B1 | 3 | 0.3706020 | 10.08459 | 81337.732 | 75.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1193871 | 3.24869 | 26202.431 | 99.04 | | ^3B1 | 2 | 0.3112982 | 8.47086 | 68322.059 | 90.97 | | ^3B1 | 3 | 0.3401886 | 9.25700 | 74662.757 | 94.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2070023 | 5.63282 | 45431.750 | 91.52 | | ^1B2 | 2 | 0.3501463 | 9.52797 | 76848.230 | 78.14 | | ^1B2 | 3 | 0.3706020 | 10.08459 | 81337.732 | 75.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1193871 | 3.24869 | 26202.431 | 99.04 | | ^3B2 | 2 | 0.3112982 | 8.47086 | 68322.059 | 90.97 | | ^3B2 | 3 | 0.3401886 | 9.25700 | 74662.757 | 94.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2460212 | 6.69458 | 53995.419 | 83.10 | | ^1A2 | 2 | 0.2492133 | 6.78144 | 54695.990 | 84.39 | | ^1A2 | 3 | 0.3784373 | 10.29780 | 83057.396 | 3.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2446935 | 6.65845 | 53704.020 | 94.24 | | ^3A2 | 2 | 0.2466009 | 6.71035 | 54122.647 | 93.55 | | ^3A2 | 3 | 0.3289324 | 8.95071 | 72192.324 | 6.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0831034439 2 ^1A1 -124.0710071075 3 ^1A1 -123.9519117841 1 ^3A1 -124.0910411094 2 ^3A1 -124.0844352095 3 ^3A1 -124.0668942755 1 ^1B1 -124.1221218162 2 ^1B1 -123.9789777986 3 ^1B1 -123.9585221233 1 ^3B1 -124.2097370380 2 ^3B1 -124.0178258914 3 ^3B1 -123.9889355462 1 ^1B2 -124.1221218162 2 ^1B2 -123.9789777986 3 ^1B2 -123.9585221233 1 ^3B2 -124.2097370380 2 ^3B2 -124.0178258914 3 ^3B2 -123.9889355462 1 ^1A2 -124.0831028667 2 ^1A2 -124.0799108330 3 ^1A2 -123.9506867545 1 ^3A2 -124.0844305811 2 ^3A2 -124.0825231752 3 ^3A2 -124.0001916685 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1655.852 220.723 Date and time (Linux) : Wed Oct 9 15:38:19 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 36 seconds Total wall time used in DALTON: 3 minutes 41 seconds Date and time (Linux) : Wed Oct 9 15:38:19 2019 Host name : nazare076.cluster