************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:39:10 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383310 -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 15:39:10 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.943047469 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 : 0.035 0.009 .-----------------------------------. | --- 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 15:39:10 2019 Host name : nazare078.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 : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:39:10 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2672 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8029 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.2951388054915185 Iter. 1: Coupled cluster CC2 energy : -124.2943524076207069 Iter. 2: Coupled cluster CC2 energy : -124.3013966197939766 Iter. 3: Coupled cluster CC2 energy : -124.3059757906452063 Iter. 4: Coupled cluster CC2 energy : -124.3070387359382494 Iter. 5: Coupled cluster CC2 energy : -124.3071616264733166 Iter. 6: Coupled cluster CC2 energy : -124.3071842653586430 Iter. 7: Coupled cluster CC2 energy : -124.3072278633078298 Iter. 8: Coupled cluster CC2 energy : -124.3072226547501913 Iter. 9: Coupled cluster CC2 energy : -124.3072212608844325 Iter. 10: Coupled cluster CC2 energy : -124.3072223195062378 Iter. 11: Coupled cluster CC2 energy : -124.3072220718845244 Iter. 12: Coupled cluster CC2 energy : -124.3072221725893911 Iter. 13: Coupled cluster CC2 energy : -124.3072221570562590 Iter. 14: Coupled cluster CC2 energy : -124.3072221565289084 CC2 energy converged to within 0.10D-07 is -124.307222156529 Final 2-norm of the CC vector function: 1.57664943D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0335595462 Total MP2 energy: -124.2951388055 Total CC2 energy: -124.3072221565 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2333318356 6.3492822271 2 0.2368966059 6.4462845623 3 0.3735009011 10.1634765235 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.073890320921848 @@ 1 2 -124.070325550587171 @@ 1 3 -123.933721255394175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4168 % Double Excitation Contribution : 8.5832 % ||T1||/||T2|| : 3.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.667851 | | 3 3 | 1 1 | 39 | | -0.667851 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.063090 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.072671 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.063090 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.072671 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.117226 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.117226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5451 % Double Excitation Contribution : 11.4549 % ||T1||/||T2|| : 2.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.189476 | | 2 2 | 1 1 | 34 | | 0.638358 | | 3 3 | 1 1 | 39 | | 0.638358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.070452 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.070452 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.113673 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.191224 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.113673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.188197 Printed all double excitations greater than 0.067690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1273 % Double Excitation Contribution : 4.8727 % ||T1||/||T2|| : 4.4184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.926577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.051510 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.075084 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.075084 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.063722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044148 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246744319 6.1137022873 2 0.2311454761 6.2897883583 3 0.2619280030 7.1274235246 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.082547724674868 @@ 1 2 -124.076076680439598 @@ 1 3 -124.045294153542642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7316 % Double Excitation Contribution (+/-): 1.8376 % / 1.4308 % ||T1||/||T2|| : 5.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685397 | | 3 3 | 1 1 | 39 | | 0.685397 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039939 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.039939 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.090183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4683 % Double Excitation Contribution (+/-): 1.0190 % / 2.5128 % ||T1||/||T2|| : 5.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.685945 | | 3 3 | 1 1 | 39 | | 0.685945 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039383 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.039383 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.100651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2451 % Double Excitation Contribution (+/-): 0.2233 % / 0.5317 % ||T1||/||T2|| : 11.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.951317 | | 1 1 | 3 3 | 25 | | -0.268063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.018555 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.023071 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.025938 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.023071 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017377 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2050926713 5.5808554767 2 0.3611474420 9.8273217998 3 0.3876307250 10.5479685900 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.102129485253769 @@ 2 2 -123.946074714561490 @@ 2 3 -123.919591431512202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8911 % Double Excitation Contribution : 5.1089 % ||T1||/||T2|| : 4.3097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.259158 | | 2 1 | 1 3 | 11 | | 0.922411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056421 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.077841 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074944 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.085691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194824 Printed all double excitations greater than 0.045206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2933 % Double Excitation Contribution : 7.7067 % ||T1||/||T2|| : 3.4606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.902491 | | 2 1 | 1 2 | 6 | | 0.267239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.067435 | | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.058821 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130140 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108238 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.090676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6235 % Double Excitation Contribution : 7.3765 % ||T1||/||T2|| : 3.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.317886 | | 2 1 | 1 2 | 6 | | 0.849593 | | 2 1 | 1 3 | 11 | | 0.285986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056963 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.062799 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071065 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.079280 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.079467 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.085076 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.072622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192482 Printed all double excitations greater than 0.054320 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1087871349 2.9602485246 2 0.3198179336 8.7026886695 3 0.3447290241 9.3805539233 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.198435021640179 @@ 2 2 -123.987404222890746 @@ 2 3 -123.962493132421031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4789 % Double Excitation Contribution (+/-): 0.1248 % / 0.3963 % ||T1||/||T2|| : 13.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.963644 | | 2 1 | 2 3 | 12 | | -0.230861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.015774 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.017085 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021170 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.016842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2979 % Double Excitation Contribution (+/-): 0.7170 % / 1.9851 % ||T1||/||T2|| : 6.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.276805 | | 2 1 | 1 2 | 6 | | 0.917724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.040684 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046118 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047899 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049229 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.037123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5720 % Double Excitation Contribution (+/-): 0.6030 % / 1.8250 % ||T1||/||T2|| : 6.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.933048 | | 2 1 | 1 2 | 6 | | 0.243930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | (-) 657 | -0.032071 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.062350 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047904 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.054598 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031164 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2050926713 5.5808554767 2 0.3611474420 9.8273217998 3 0.3876307250 10.5479685900 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.102129485253769 @@ 3 2 -123.946074714561490 @@ 3 3 -123.919591431512217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8911 % Double Excitation Contribution : 5.1089 % ||T1||/||T2|| : 4.3097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.259158 | | 3 1 | 1 3 | 11 | | 0.922411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056421 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.077841 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085691 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.074944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194824 Printed all double excitations greater than 0.045206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2933 % Double Excitation Contribution : 7.7067 % ||T1||/||T2|| : 3.4606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.902491 | | 3 1 | 1 2 | 6 | | 0.267239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.067435 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108238 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130140 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.058821 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.090676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6235 % Double Excitation Contribution : 7.3765 % ||T1||/||T2|| : 3.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.317886 | | 3 1 | 1 2 | 6 | | 0.849593 | | 3 1 | 1 3 | 11 | | 0.285986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056963 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.062799 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.079467 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.079280 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.072622 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.071065 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.085076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192482 Printed all double excitations greater than 0.054320 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1087871349 2.9602485246 2 0.3198179336 8.7026886695 3 0.3447290241 9.3805539233 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.198435021640179 @@ 3 2 -123.987404222890746 @@ 3 3 -123.962493132421031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4789 % Double Excitation Contribution (+/-): 0.1248 % / 0.3963 % ||T1||/||T2|| : 13.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.963644 | | 3 1 | 2 3 | 12 | | -0.230861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.015774 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016842 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021170 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.017085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2979 % Double Excitation Contribution (+/-): 0.7170 % / 1.9851 % ||T1||/||T2|| : 6.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.276805 | | 3 1 | 1 2 | 6 | | 0.917724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.040684 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049229 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.037123 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.047899 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5720 % Double Excitation Contribution (+/-): 0.6030 % / 1.8250 % ||T1||/||T2|| : 6.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.933048 | | 3 1 | 1 2 | 6 | | 0.243930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | (-) 743 | -0.032071 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.054598 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.062350 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.038462 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2333320758 6.3492887629 2 0.2353742727 6.4048597679 3 0.6372550101 17.3405909189 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.073890080736504 @@ 4 2 -124.071847883815593 @@ 4 3 -123.669967146451626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9074 % Double Excitation Contribution : 11.0926 % ||T1||/||T2|| : 2.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.658621 | | 3 2 | 1 1 | 7 | | 0.658621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119903 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.071670 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111325 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111325 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.071670 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.188581 Printed all double excitations greater than 0.066611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7293 % Double Excitation Contribution : 10.2707 % ||T1||/||T2|| : 2.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661640 | | 3 2 | 1 1 | 7 | | -0.661640 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.106992 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.072050 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.106992 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.106992 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.072050 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.189451 Printed all double excitations greater than 0.064096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5241 % Double Excitation Contribution : 11.4759 % ||T1||/||T2|| : 2.7774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.655921 | | 3 2 | 2 1 | 8 | | 0.655921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | -0.075355 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.108312 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.117032 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.108312 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | -0.075355 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.117032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.188174 Printed all double excitations greater than 0.067752 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.2311439209 6.2897460408 2 0.2344579055 6.3799241484 3 0.6387240998 17.3805668832 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.076078235579033 @@ 4 2 -124.072764250998560 @@ 4 3 -123.668498056751588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4682 % Double Excitation Contribution (+/-): 1.0189 % / 2.5129 % ||T1||/||T2|| : 5.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.685943 | | 3 2 | 1 1 | 7 | | 0.685943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052570 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.039387 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048089 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048089 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.039387 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution (+/-): 1.0371 % / 2.7773 % ||T1||/||T2|| : 5.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.685123 | | 3 2 | 1 1 | 7 | | -0.685123 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.059809 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039492 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.050856 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050856 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.039492 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution (+/-): 1.4153 % / 2.9737 % ||T1||/||T2|| : 4.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.682151 | | 3 2 | 2 1 | 8 | | 0.682151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.054944 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.045013 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.059482 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.045013 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.054944 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.059482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041900 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3072221565289084 Iter. 1: Coupled cluster CCSD energy : -124.2991106427544707 Iter. 2: Coupled cluster CCSD energy : -124.3073582950625990 Iter. 3: Coupled cluster CCSD energy : -124.3130179603919032 Iter. 4: Coupled cluster CCSD energy : -124.3125835730087090 Iter. 5: Coupled cluster CCSD energy : -124.3126220091502319 Iter. 6: Coupled cluster CCSD energy : -124.3124327107417741 Iter. 7: Coupled cluster CCSD energy : -124.3123850797722838 Iter. 8: Coupled cluster CCSD energy : -124.3123876763982310 Iter. 9: Coupled cluster CCSD energy : -124.3123905353035354 Iter. 10: Coupled cluster CCSD energy : -124.3123897802255868 Iter. 11: Coupled cluster CCSD energy : -124.3123905899969657 Iter. 12: Coupled cluster CCSD energy : -124.3123904979644863 Iter. 13: Coupled cluster CCSD energy : -124.3123904927940515 CCSD energy converged to within 0.10D-07 is -124.312390492794 Final 2-norm of the CC vector function: 1.71706120D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3072221565 Total CCSD energy: -124.3123904928 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615915982 7.1182694849 2 0.2865336480 7.7969771835 3 0.3873370015 10.5399759666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.050798894587018 @@ 1 2 -124.025856844842579 @@ 1 3 -123.925053491291294 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 : 92.3978 % Double Excitation Contribution : 7.6022 % ||T1||/||T2|| : 3.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.672156 | | 3 3 | 1 1 | 39 | | -0.672156 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.087678 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.087678 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.070594 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.070594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192248 Printed all double excitations greater than 0.055144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7352 % Double Excitation Contribution : 7.2648 % ||T1||/||T2|| : 3.5728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.369966 | | 2 2 | 1 1 | 34 | | 0.606328 | | 3 3 | 1 1 | 39 | | 0.606328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.065968 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.070167 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.070167 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.062107 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.094420 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.062107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192598 Printed all double excitations greater than 0.053906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9605 % Double Excitation Contribution : 9.0395 % ||T1||/||T2|| : 3.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.830918 | | 2 2 | 1 1 | 34 | | 0.297517 | | 3 3 | 1 1 | 39 | | 0.297517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.076820 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.075755 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.068164 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.099727 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.070126 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.068164 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.099727 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.070126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.190746 Printed all double excitations greater than 0.060131 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2472995834 6.7293639786 2 0.2567531446 6.9866084653 3 0.2660087926 7.2384674578 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.065090909404574 @@ 1 2 -124.055637348178195 @@ 1 3 -124.046381700227244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4509 % Double Excitation Contribution (+/-): 1.0929 % / 1.4562 % ||T1||/||T2|| : 6.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.681055 | | 3 3 | 1 1 | 39 | | 0.681055 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.045527 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.045048 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.045527 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.045048 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3107 % Double Excitation Contribution (+/-): 0.7866 % / 1.9026 % ||T1||/||T2|| : 6.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.689414 | | 3 3 | 1 1 | 39 | | 0.689414 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.045017 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.046548 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.045017 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.046548 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.056779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9308 % Double Excitation Contribution (+/-): 0.1945 % / 0.8747 % ||T1||/||T2|| : 9.6193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.939534 | | 1 1 | 3 3 | 25 | | -0.271779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.024974 | | 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.020700 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.027900 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.027900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020680 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2090346394 5.6881218862 2 0.3600487576 9.7974250774 3 0.3891729301 10.5899341262 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.103355853382041 @@ 2 2 -123.952341735194864 @@ 2 3 -123.923217562653946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5498 % Double Excitation Contribution : 6.4502 % ||T1||/||T2|| : 3.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.233464 | | 2 1 | 1 3 | 11 | | 0.920299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.105765 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070367 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061843 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.051892 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.058737 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055611 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.058490 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193442 Printed all double excitations greater than 0.050794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7899 % Double Excitation Contribution : 9.2101 % ||T1||/||T2|| : 3.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.892199 | | 1 2 | 3 1 | 18 | | -0.197733 | | 2 1 | 1 2 | 6 | | 0.254774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.078593 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.092834 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.070371 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.070445 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.144642 | | 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190567 Printed all double excitations greater than 0.060696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3121 % Double Excitation Contribution : 12.6879 % ||T1||/||T2|| : 2.6233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.313711 | | 2 1 | 1 2 | 6 | | 0.833773 | | 2 1 | 1 3 | 11 | | 0.236791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.105302 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.200902 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.092021 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104647 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.075917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.186882 Printed all double excitations greater than 0.071240 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179267089 3.2089489851 2 0.3245321030 8.8309677430 3 0.3441460737 9.3646910368 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.194463783871441 @@ 2 2 -123.987858389802739 @@ 2 3 -123.968244419057442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3111 % Double Excitation Contribution (+/-): 0.0977 % / 0.5912 % ||T1||/||T2|| : 12.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962869 | | 2 1 | 2 3 | 12 | | -0.231536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022603 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.021758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9682 % Double Excitation Contribution (+/-): 0.4485 % / 2.5832 % ||T1||/||T2|| : 5.6555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.370338 | | 2 1 | 1 2 | 6 | | 0.880410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.063622 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.073743 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.036704 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.035527 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.036784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5912 % Double Excitation Contribution (+/-): 0.3396 % / 2.0692 % ||T1||/||T2|| : 6.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.899807 | | 1 2 | 3 1 | 18 | | -0.204634 | | 2 1 | 1 2 | 6 | | 0.330685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036133 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.045049 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.036973 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.056099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2090346394 5.6881218862 2 0.3600487576 9.7974250774 3 0.3891729301 10.5899341262 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.103355853382055 @@ 3 2 -123.952341735194864 @@ 3 3 -123.923217562653946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5498 % Double Excitation Contribution : 6.4502 % ||T1||/||T2|| : 3.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.233464 | | 3 1 | 1 3 | 11 | | 0.920299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.105765 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055611 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070367 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.061843 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.051892 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.058737 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.058490 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193442 Printed all double excitations greater than 0.050794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7899 % Double Excitation Contribution : 9.2101 % ||T1||/||T2|| : 3.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.892199 | | 1 3 | 3 1 | 20 | | -0.197733 | | 3 1 | 1 2 | 6 | | 0.254774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.078593 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.070371 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.092834 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.070445 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.144642 | | 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190567 Printed all double excitations greater than 0.060696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3121 % Double Excitation Contribution : 12.6879 % ||T1||/||T2|| : 2.6233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.313711 | | 3 1 | 1 2 | 6 | | 0.833773 | | 3 1 | 1 3 | 11 | | 0.236791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.105302 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.200902 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.092021 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.075917 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.186882 Printed all double excitations greater than 0.071240 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179267089 3.2089489851 2 0.3245321030 8.8309677430 3 0.3441460737 9.3646910368 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.194463783871441 @@ 3 2 -123.987858389802739 @@ 3 3 -123.968244419057442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3111 % Double Excitation Contribution (+/-): 0.0977 % / 0.5912 % ||T1||/||T2|| : 12.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962869 | | 3 1 | 2 3 | 12 | | -0.231536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022603 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.021758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9682 % Double Excitation Contribution (+/-): 0.4485 % / 2.5832 % ||T1||/||T2|| : 5.6555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.370338 | | 3 1 | 1 2 | 6 | | 0.880410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.063622 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.073743 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.036704 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.036784 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.035527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5912 % Double Excitation Contribution (+/-): 0.3396 % / 2.0692 % ||T1||/||T2|| : 6.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.899807 | | 1 3 | 3 1 | 20 | | -0.204634 | | 3 1 | 1 2 | 6 | | 0.330685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036133 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.036973 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.045049 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.056099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031041 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615887949 7.1181932041 2 0.2638604840 7.1800090071 3 0.4241030331 11.5404305784 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.050801697856798 @@ 4 2 -124.048530008826972 @@ 4 3 -123.888287459690019 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 : 91.2176 % Double Excitation Contribution : 8.7824 % ||T1||/||T2|| : 3.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.667851 | | 3 2 | 1 1 | 7 | | 0.667851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.071856 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.073618 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.087121 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.066665 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.066665 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.087121 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.073618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191016 Printed all double excitations greater than 0.059270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4899 % Double Excitation Contribution : 7.5101 % ||T1||/||T2|| : 3.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.672500 | | 3 2 | 1 1 | 7 | | -0.672500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.063765 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.088538 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.063765 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063765 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.088538 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.063765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192343 Printed all double excitations greater than 0.054809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5742 % Double Excitation Contribution : 95.4258 % ||T1||/||T2|| : 0.2189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.073907 | | 3 2 | 1 1 | 7 | | 0.073907 | | 4 1 | 1 3 | 5 | | 0.185322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.042775 Printed all double excitations greater than 0.195372 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567571554 6.9867176041 2 0.2606556292 7.0928004728 3 0.3895776319 10.6009466200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.055633337399428 @@ 4 2 -124.051734863587669 @@ 4 3 -123.922812860939601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3106 % Double Excitation Contribution (+/-): 0.7870 % / 1.9024 % ||T1||/||T2|| : 6.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689413 | | 3 2 | 1 1 | 7 | | 0.689413 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.045039 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046543 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.045039 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8697 % Double Excitation Contribution (+/-): 0.7927 % / 2.3376 % ||T1||/||T2|| : 5.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688197 | | 3 2 | 1 1 | 7 | | -0.688197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.042835 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.036353 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.045032 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.046401 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.045032 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046401 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.035385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2315 % Double Excitation Contribution (+/-): 4.4125 % / 89.3560 % ||T1||/||T2|| : 0.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.174928 | | 3 2 | 1 1 | 7 | | -0.174928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.881079 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.201278 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.201278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.049926 Printed all double excitations greater than 0.193668 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3123904927940515 Iter. 1: Coupled cluster CC3 energy : -124.3232540180769519 Iter. 2: Coupled cluster CC3 energy : -124.3222453350857393 Iter. 3: Coupled cluster CC3 energy : -124.3235174638631975 Iter. 4: Coupled cluster CC3 energy : -124.3239566815332751 Iter. 5: Coupled cluster CC3 energy : -124.3240040916920321 Iter. 6: Coupled cluster CC3 energy : -124.3239648337636112 Iter. 7: Coupled cluster CC3 energy : -124.3239679154905843 Iter. 8: Coupled cluster CC3 energy : -124.3239679703037979 Iter. 9: Coupled cluster CC3 energy : -124.3239682483895479 Iter. 10: Coupled cluster CC3 energy : -124.3239683168858960 Iter. 11: Coupled cluster CC3 energy : -124.3239683307797208 Iter. 12: Coupled cluster CC3 energy : -124.3239683419515842 Iter. 13: Coupled cluster CC3 energy : -124.3239683384806114 CC3 energy converged to within 0.10D-07 is -124.323968338481 Final 2-norm of the CC vector function: 1.04283086D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3123904928 Total CC3 energy: -124.3239683385 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.387337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2437855508 6.6337422878 2 0.2539527946 6.9104070656 3 0.3774593537 10.2711914982 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.080182787674232 @@ 1 2 -124.070015543861430 @@ 1 3 -123.946508984741513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3071 % Double Excitation Contribution : 14.6929 % ||T1||/||T2|| : 2.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.643946 | | 3 3 | 1 1 | 39 | | -0.643946 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.134636 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.134636 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135604 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.135604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.184724 Printed all double excitations greater than 0.076663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7012 % Double Excitation Contribution : 19.2988 % ||T1||/||T2|| : 2.0449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.330095 | | 2 2 | 1 1 | 34 | | 0.569027 | | 3 3 | 1 1 | 39 | | 0.569027 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.120379 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.120379 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.134522 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.250644 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.179668 Printed all double excitations greater than 0.087861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0697 % Double Excitation Contribution : 13.9303 % ||T1||/||T2|| : 2.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.869188 | | 2 2 | 1 1 | 34 | | 0.186840 | | 3 3 | 1 1 | 39 | | 0.186840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.075161 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.080801 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.080801 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.095938 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.146464 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086472 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.146464 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.086472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.185548 Printed all double excitations greater than 0.074647 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= 0.377459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243956 6.638371 2 0.254319 6.920365 3 0.377535 10.273256 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.946433115649356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3710 % Double Excitation Contribution : 14.6290 % ||T1||/||T2|| : 2.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.644195 | | 3 3 | 1 1 | 39 | | -0.644195 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.134346 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.134346 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135029 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.135029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.184793 Printed all double excitations greater than 0.076496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8619 % Double Excitation Contribution : 19.1381 % ||T1||/||T2|| : 2.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.330366 | | 2 2 | 1 1 | 34 | | 0.569647 | | 3 3 | 1 1 | 39 | | 0.569647 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.119963 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.119963 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.133815 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.248915 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.133815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.179847 Printed all double excitations greater than 0.087494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1074 % Double Excitation Contribution : 13.8926 % ||T1||/||T2|| : 2.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.868954 | | 2 2 | 1 1 | 34 | | 0.187843 | | 3 3 | 1 1 | 39 | | 0.187843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.075194 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.080547 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.080547 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.095383 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.146270 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086402 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.146270 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.086402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.185588 Printed all double excitations greater than 0.074545 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= 0.254319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245946 6.692532 2 0.258302 7.028754 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= 0.258302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245889 6.690982 2 0.258190 7.025709 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= 0.258190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245890 6.690997 2 0.258192 7.025775 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 -124.065775867097926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0922 % Double Excitation Contribution : 13.9078 % ||T1||/||T2|| : 2.4880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.647073 | | 3 3 | 1 1 | 39 | | -0.647073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.130461 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.130461 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.128915 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.128915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.185572 Printed all double excitations greater than 0.074586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5296 % Double Excitation Contribution : 17.4704 % ||T1||/||T2|| : 2.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.333138 | | 2 2 | 1 1 | 34 | | 0.575987 | | 3 3 | 1 1 | 39 | | 0.575987 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.115273 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.115273 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.126162 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.230675 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.126162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.181692 Printed all double excitations greater than 0.083595 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246062 6.695683 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246064 6.695729 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.077904803402376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1558 % Double Excitation Contribution : 13.8442 % ||T1||/||T2|| : 2.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.647323 | | 3 3 | 1 1 | 39 | | -0.647323 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.130158 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.130158 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.128340 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.128340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.185640 Printed all double excitations greater than 0.074416 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.266009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378839911 6.4731526787 2 0.2444892648 6.6528913197 3 0.2624133704 7.1406310435 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.086084347398881 @@ 1 2 -124.079479073679821 @@ 1 3 -124.061554968089666 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 : 94.4971 % Double Excitation Contribution (+/-): 3.0200 % / 2.4829 % ||T1||/||T2|| : 4.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.675092 | | 3 3 | 1 1 | 39 | | 0.675092 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067735 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067469 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067735 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067469 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.111427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1808 % Double Excitation Contribution (+/-): 1.5918 % / 4.2275 % ||T1||/||T2|| : 4.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.676591 | | 3 3 | 1 1 | 39 | | 0.676591 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.066685 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.069722 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.066685 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.069722 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.121394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3852 % Double Excitation Contribution (+/-): 0.3246 % / 1.2902 % ||T1||/||T2|| : 7.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.945956 | | 1 1 | 3 3 | 25 | | -0.265578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.028042 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.028588 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.038611 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.028588 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.038611 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027005 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025415 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= 0.262413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237927 6.474329 2 0.244539 6.654239 3 0.262423 7.140887 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.061545578078082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5064 % Double Excitation Contribution (+/-): 3.0135 % / 2.4801 % ||T1||/||T2|| : 4.1476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.675119 | | 3 3 | 1 1 | 39 | | 0.675119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067688 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067426 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067688 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067426 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.111247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194429 Printed all double excitations greater than 0.046877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1904 % Double Excitation Contribution (+/-): 1.5894 % / 4.2202 % ||T1||/||T2|| : 4.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.676626 | | 3 3 | 1 1 | 39 | | 0.676626 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.066636 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.069678 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.066636 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.069678 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.121211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3852 % Double Excitation Contribution (+/-): 0.3246 % / 1.2902 % ||T1||/||T2|| : 7.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.945953 | | 1 1 | 3 3 | 25 | | -0.265576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.028042 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.028587 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.038612 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.028587 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.038612 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027005 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025415 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= 0.244539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238070 6.478213 2 0.244728 6.659390 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= 0.244728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238072 6.478263 2 0.244730 6.659437 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 -124.079238526369025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5563 % Double Excitation Contribution (+/-): 2.9755 % / 2.4682 % ||T1||/||T2|| : 4.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.675311 | | 3 3 | 1 1 | 39 | | 0.675311 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067421 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067166 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067421 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067166 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.110134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2423 % Double Excitation Contribution (+/-): 1.5776 % / 4.1801 % ||T1||/||T2|| : 4.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.676832 | | 3 3 | 1 1 | 39 | | 0.676832 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.066349 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.069411 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.066349 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.069411 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.120164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194157 Printed all double excitations greater than 0.047990 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238127 6.479764 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 -124.085841376075322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5738 % Double Excitation Contribution (+/-): 2.9628 % / 2.4634 % ||T1||/||T2|| : 4.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.675375 | | 3 3 | 1 1 | 39 | | 0.675375 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067331 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067070 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067331 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067070 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.109768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046589 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.389173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2065404421 5.6202513252 2 0.3497238123 9.5164690239 3 0.3705807367 10.0840148059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.117427896369279 @@ 2 2 -123.974244526180271 @@ 2 3 -123.953387601827998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1384 % Double Excitation Contribution : 8.8616 % ||T1||/||T2|| : 3.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.230940 | | 2 1 | 1 3 | 11 | | 0.908797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124527 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081333 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065051 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064092 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067608 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.090874 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.063692 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6446 % Double Excitation Contribution : 22.3554 % ||T1||/||T2|| : 1.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.720320 | | 2 1 | 1 2 | 6 | | 0.463580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.151371 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126423 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106874 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.238382 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104329 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.174885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.176232 Printed all double excitations greater than 0.094563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4239 % Double Excitation Contribution : 24.5761 % ||T1||/||T2|| : 1.7519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.521902 | | 2 1 | 1 2 | 6 | | 0.637312 | | 2 1 | 1 3 | 11 | | 0.212031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.124766 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.193084 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.180436 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181129 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.110458 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.132269 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.131576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.173694 Printed all double excitations greater than 0.099149 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= 0.370581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206625 5.622551 2 0.349974 9.523266 3 0.370911 10.092996 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= 0.370911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206623 5.622504 2 0.349969 9.523135 3 0.370905 10.092833 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 -123.953063539584960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1796 % Double Excitation Contribution : 8.8204 % ||T1||/||T2|| : 3.2152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.230863 | | 2 1 | 1 3 | 11 | | 0.909035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124272 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080753 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065191 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064072 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067495 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.090359 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.063571 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.190976 Printed all double excitations greater than 0.059398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9383 % Double Excitation Contribution : 22.0617 % ||T1||/||T2|| : 1.8796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.724792 | | 2 1 | 1 2 | 6 | | 0.459657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.150109 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126428 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106726 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.235017 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.101941 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.175110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.176565 Printed all double excitations greater than 0.093940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5971 % Double Excitation Contribution : 24.4029 % ||T1||/||T2|| : 1.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.517943 | | 2 1 | 1 2 | 6 | | 0.641698 | | 2 1 | 1 3 | 11 | | 0.213002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.125003 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.194383 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.180203 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.179540 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.109071 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.130158 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.130821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.173893 Printed all double excitations greater than 0.098799 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= 0.349969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206717 5.625068 2 0.350238 9.530453 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= 0.350238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206716 5.625030 2 0.350234 9.530353 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 -123.973734314274694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2241 % Double Excitation Contribution : 8.7759 % ||T1||/||T2|| : 3.2241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.230733 | | 2 1 | 1 3 | 11 | | 0.909305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123994 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080117 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065335 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064058 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067382 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.089806 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.063465 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191023 Printed all double excitations greater than 0.059248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2459 % Double Excitation Contribution : 21.7541 % ||T1||/||T2|| : 1.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.729527 | | 2 1 | 1 2 | 6 | | 0.455384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.148898 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126405 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106550 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.231381 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.099465 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.175355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.176913 Printed all double excitations greater than 0.093283 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207309 5.641176 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207307 5.641108 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 -124.116661424352500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4903 % Double Excitation Contribution : 8.5097 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.230087 | | 2 1 | 1 3 | 11 | | 0.910881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.122248 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.076302 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.066299 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063943 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.066649 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086366 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.062820 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058343 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192738367 3.2456061979 2 0.3107921479 8.4570845461 3 0.3401592058 9.2562028421 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.204694501735034 @@ 2 2 -124.013176190576701 @@ 2 3 -123.983809132661477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.1631 % / 0.8492 % ||T1||/||T2|| : 9.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962585 | | 2 1 | 2 3 | 12 | | -0.224845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020256 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020295 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025671 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025864 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.024115 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.027166 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6311 % Double Excitation Contribution (+/-): 1.9969 % / 7.3720 % ||T1||/||T2|| : 3.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.903469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094611 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096587 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.113733 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.135519 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.104346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.190401 Printed all double excitations greater than 0.061217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4384 % Double Excitation Contribution (+/-): 0.9872 % / 4.5744 % ||T1||/||T2|| : 4.1207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.931482 | | 1 2 | 3 1 | 18 | | -0.225947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.076516 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.060622 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.069580 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049550 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.053336 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.052262 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.084694 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.057793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047166 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= 0.340159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119278 3.245707 2 0.310853 8.458736 3 0.340186 9.256941 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.983781995631929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9881 % Double Excitation Contribution (+/-): 0.1630 % / 0.8489 % ||T1||/||T2|| : 9.8905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962587 | | 2 1 | 2 3 | 12 | | -0.224844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020250 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020276 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025653 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025872 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.024108 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.027151 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6544 % Double Excitation Contribution (+/-): 1.9899 % / 7.3558 % ||T1||/||T2|| : 3.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.903479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094520 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096554 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.113490 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.135278 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.104223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.190425 Printed all double excitations greater than 0.061141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4439 % Double Excitation Contribution (+/-): 0.9859 % / 4.5702 % ||T1||/||T2|| : 4.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.931449 | | 1 2 | 3 1 | 18 | | -0.225911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.076419 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.060536 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.069487 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049528 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.053338 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.052277 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.084647 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.057814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194364 Printed all double excitations greater than 0.047143 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= 0.310853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119329 3.247099 2 0.311412 8.473961 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= 0.311412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119329 3.247097 2 0.311413 8.473969 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 -124.012555696894836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.1614 % / 0.8434 % ||T1||/||T2|| : 9.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962585 | | 2 1 | 2 3 | 12 | | -0.224982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020161 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020051 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025411 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025878 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.024059 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026937 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9945 % Double Excitation Contribution (+/-): 1.8801 % / 7.1254 % ||T1||/||T2|| : 3.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.191356 | | 2 1 | 1 2 | 6 | | 0.904608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094093 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.097020 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.108995 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.130788 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.100519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060018 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119613 3.254839 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119613 3.254839 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 -124.204355208116979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0351 % Double Excitation Contribution (+/-): 0.1527 % / 0.8122 % ||T1||/||T2|| : 10.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962615 | | 2 1 | 2 3 | 12 | | -0.225568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019688 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024197 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025842 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.023746 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.025540 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019646 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.389173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2065404421 5.6202513252 2 0.3497238123 9.5164690239 3 0.3705807367 10.0840148059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.117427896369279 @@ 3 2 -123.974244526180271 @@ 3 3 -123.953387601827998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1384 % Double Excitation Contribution : 8.8616 % ||T1||/||T2|| : 3.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.230940 | | 3 1 | 1 3 | 11 | | 0.908797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124527 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090874 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065051 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064092 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067608 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.081333 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.063692 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6446 % Double Excitation Contribution : 22.3554 % ||T1||/||T2|| : 1.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.720320 | | 3 1 | 1 2 | 6 | | 0.463580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.151371 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106874 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126423 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104329 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.238382 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.174885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.176232 Printed all double excitations greater than 0.094563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4239 % Double Excitation Contribution : 24.5761 % ||T1||/||T2|| : 1.7519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.521902 | | 3 1 | 1 2 | 6 | | 0.637312 | | 3 1 | 1 3 | 11 | | 0.212031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.124766 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.193084 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181129 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.180436 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.110458 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.131576 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.132269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.173694 Printed all double excitations greater than 0.099149 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= 0.370581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206625 5.622551 2 0.349974 9.523266 3 0.370911 10.092996 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= 0.370911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206623 5.622504 2 0.349969 9.523135 3 0.370905 10.092833 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 -123.953063539584960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1796 % Double Excitation Contribution : 8.8204 % ||T1||/||T2|| : 3.2152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.230863 | | 3 1 | 1 3 | 11 | | 0.909035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124272 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090359 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065191 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064072 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067495 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080753 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.063571 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.190976 Printed all double excitations greater than 0.059398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9383 % Double Excitation Contribution : 22.0617 % ||T1||/||T2|| : 1.8796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.724792 | | 3 1 | 1 2 | 6 | | 0.459657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.150109 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106726 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126428 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.101941 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.235017 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.175110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.176565 Printed all double excitations greater than 0.093940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5971 % Double Excitation Contribution : 24.4029 % ||T1||/||T2|| : 1.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.517943 | | 3 1 | 1 2 | 6 | | 0.641698 | | 3 1 | 1 3 | 11 | | 0.213002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.125003 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.194383 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.179540 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.180203 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.109071 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.130821 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.130158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.173893 Printed all double excitations greater than 0.098799 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= 0.349969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206717 5.625068 2 0.350238 9.530453 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= 0.350238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206716 5.625030 2 0.350234 9.530353 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 -123.973734314274694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2241 % Double Excitation Contribution : 8.7759 % ||T1||/||T2|| : 3.2241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.230733 | | 3 1 | 1 3 | 11 | | 0.909305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123994 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089806 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065335 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064058 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067382 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080117 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.063465 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191023 Printed all double excitations greater than 0.059248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2459 % Double Excitation Contribution : 21.7541 % ||T1||/||T2|| : 1.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.729527 | | 3 1 | 1 2 | 6 | | 0.455384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.148898 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106550 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126405 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.099465 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.231381 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.175355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.176913 Printed all double excitations greater than 0.093283 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207309 5.641176 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207307 5.641108 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 -124.116661424352500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4903 % Double Excitation Contribution : 8.5097 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.230087 | | 3 1 | 1 3 | 11 | | 0.910881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.122248 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086366 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.066299 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063943 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.066649 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.076302 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.062820 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058343 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192738367 3.2456061979 2 0.3107921479 8.4570845461 3 0.3401592058 9.2562028421 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.204694501735034 @@ 3 2 -124.013176190576701 @@ 3 3 -123.983809132661477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.1631 % / 0.8492 % ||T1||/||T2|| : 9.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962585 | | 3 1 | 2 3 | 12 | | -0.224845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020256 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025864 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025671 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.024115 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.027166 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021179 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6311 % Double Excitation Contribution (+/-): 1.9969 % / 7.3720 % ||T1||/||T2|| : 3.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.903469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094611 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096587 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.135519 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.113733 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.104346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.190401 Printed all double excitations greater than 0.061217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4384 % Double Excitation Contribution (+/-): 0.9872 % / 4.5744 % ||T1||/||T2|| : 4.1207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.931482 | | 1 3 | 3 1 | 20 | | -0.225947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.069580 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.076516 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.052262 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049550 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.084694 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.053336 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.057793 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.060622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047166 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= 0.340159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119278 3.245707 2 0.310853 8.458736 3 0.340186 9.256941 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.983781995631944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9881 % Double Excitation Contribution (+/-): 0.1630 % / 0.8489 % ||T1||/||T2|| : 9.8905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962587 | | 3 1 | 2 3 | 12 | | -0.224844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020250 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025872 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025653 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.024108 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.027151 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021191 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6544 % Double Excitation Contribution (+/-): 1.9899 % / 7.3558 % ||T1||/||T2|| : 3.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.903479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094520 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096554 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.135278 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.113490 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.104223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.190425 Printed all double excitations greater than 0.061141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4439 % Double Excitation Contribution (+/-): 0.9859 % / 4.5702 % ||T1||/||T2|| : 4.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.931449 | | 1 3 | 3 1 | 20 | | -0.225911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.069487 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.076419 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.052277 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049528 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.084647 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.053338 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.057814 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.060536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194364 Printed all double excitations greater than 0.047143 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= 0.310853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119329 3.247099 2 0.311412 8.473961 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= 0.311412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119329 3.247097 2 0.311413 8.473969 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 -124.012555696894836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.1614 % / 0.8434 % ||T1||/||T2|| : 9.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962585 | | 3 1 | 2 3 | 12 | | -0.224982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020161 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025878 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025411 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.024059 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.026937 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021031 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9945 % Double Excitation Contribution (+/-): 1.8801 % / 7.1254 % ||T1||/||T2|| : 3.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.191356 | | 3 1 | 1 2 | 6 | | 0.904608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094093 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.097020 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.130788 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.108995 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.100519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060018 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119613 3.254839 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119613 3.254839 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 -124.204355208116979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0351 % Double Excitation Contribution (+/-): 0.1527 % / 0.8122 % ||T1||/||T2|| : 10.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962615 | | 3 1 | 2 3 | 12 | | -0.225568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019688 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025842 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.024197 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.023746 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.025540 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019646 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.424103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431037083 6.6151884099 2 0.2465755223 6.7096612731 3 0.3778464560 10.2817250874 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.080864630163319 @@ 4 2 -124.077392816215152 @@ 4 3 -123.946121882452303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6243 % Double Excitation Contribution : 18.3757 % ||T1||/||T2|| : 2.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.629839 | | 3 2 | 1 1 | 7 | | 0.629839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137479 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.133200 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.132499 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.132499 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.133200 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.137479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.180692 Printed all double excitations greater than 0.085734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9228 % Double Excitation Contribution : 17.0772 % ||T1||/||T2|| : 2.2036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.634878 | | 3 2 | 1 1 | 7 | | -0.634878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.131655 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.134227 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.131655 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.131655 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.134227 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.131655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.182124 Printed all double excitations greater than 0.082649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3893 % Double Excitation Contribution : 96.6107 % ||T1||/||T2|| : 0.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.066943 | | 3 2 | 1 1 | 7 | | 0.066943 | | 4 1 | 1 3 | 5 | | 0.156567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.930089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.036820 Printed all double excitations greater than 0.196582 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= 0.377846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243957 6.638394 2 0.247357 6.730939 3 0.379093 10.315635 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= 0.379093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243930 6.637668 2 0.247333 6.730279 3 0.379060 10.314744 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.944908460346852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0459 % Double Excitation Contribution : 17.9541 % ||T1||/||T2|| : 2.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.631529 | | 3 2 | 1 1 | 7 | | 0.631529 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.135019 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.131724 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.129926 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129926 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.131724 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.135019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.181158 Printed all double excitations greater than 0.084745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3485 % Double Excitation Contribution : 16.6515 % ||T1||/||T2|| : 2.2373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.636572 | | 3 2 | 1 1 | 7 | | -0.636572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.128939 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.132808 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.128939 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.128939 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.132808 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.182591 Printed all double excitations greater than 0.081613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4203 % Double Excitation Contribution : 96.5797 % ||T1||/||T2|| : 0.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.067333 | | 3 2 | 1 1 | 7 | | 0.067333 | | 4 1 | 1 3 | 5 | | 0.157272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.930141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.036988 Printed all double excitations greater than 0.196550 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= 0.247333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246050 6.695373 2 0.249286 6.783422 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= 0.249286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246018 6.694492 2 0.249256 6.782606 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 -124.074712149457156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0863 % Double Excitation Contribution : 16.9137 % ||T1||/||T2|| : 2.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.635688 | | 3 2 | 1 1 | 7 | | 0.635688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128863 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.127860 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123512 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.123512 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.127860 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.182303 Printed all double excitations greater than 0.082253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3946 % Double Excitation Contribution : 15.6054 % ||T1||/||T2|| : 2.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.640719 | | 3 2 | 1 1 | 7 | | -0.640719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.122183 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.129096 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.122183 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.122183 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.129096 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.122183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.183733 Printed all double excitations greater than 0.079007 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246066 6.695792 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.077902519827305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1088 % Double Excitation Contribution : 16.8912 % ||T1||/||T2|| : 2.2182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.635775 | | 3 2 | 1 1 | 7 | | 0.635775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128723 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.127807 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123371 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.123371 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.127807 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.182328 Printed all double excitations greater than 0.082198 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.389578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429148356 6.6100489206 2 0.2445322258 6.6540603469 3 0.3274452157 8.9102375718 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.081053502926537 @@ 4 2 -124.079436112720714 @@ 4 3 -123.996523122791487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7703 % Double Excitation Contribution (+/-): 1.6827 % / 4.5470 % ||T1||/||T2|| : 3.8797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674962 | | 3 2 | 1 1 | 7 | | 0.674962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.067227 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.068756 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.071832 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.062125 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.062125 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.068756 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.071832 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.067227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0431 % Double Excitation Contribution (+/-): 1.7487 % / 5.2082 % ||T1||/||T2|| : 3.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.672561 | | 3 2 | 1 1 | 7 | | -0.672561 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.059961 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.071285 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.069662 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.072131 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.063437 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.063437 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.069662 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.072131 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.071285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6844 % Double Excitation Contribution (+/-): 9.6541 % / 83.6615 % ||T1||/||T2|| : 0.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.180311 | | 3 2 | 1 1 | 7 | | -0.180311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.291712 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.846557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.051708 Printed all double excitations greater than 0.193200 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= 0.327445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243745 6.632635 2 0.245498 6.680347 3 0.329603 8.968957 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= 0.329603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243706 6.631585 2 0.245458 6.679255 3 0.329531 8.966983 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 -123.994437755327681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9821 % Double Excitation Contribution (+/-): 1.6356 % / 4.3823 % ||T1||/||T2|| : 3.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675802 | | 3 2 | 1 1 | 7 | | 0.675802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.065233 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.067676 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.070780 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060013 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060013 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.067676 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.070780 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.065233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2734 % Double Excitation Contribution (+/-): 1.6970 % / 5.0296 % ||T1||/||T2|| : 3.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.673477 | | 3 2 | 1 1 | 7 | | -0.673477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.058739 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.069431 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.068519 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.071042 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.061398 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061398 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.068519 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.071042 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7101 % Double Excitation Contribution (+/-): 9.4887 % / 83.8011 % ||T1||/||T2|| : 0.2682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.180698 | | 3 2 | 1 1 | 7 | | -0.180698 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.289133 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.848279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.051808 Printed all double excitations greater than 0.193173 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= 0.245458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244725 6.659305 2 0.246639 6.711389 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= 0.246639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244701 6.658666 2 0.246622 6.710919 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.077346605754840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2363 % Double Excitation Contribution (+/-): 1.5785 % / 4.1852 % ||T1||/||T2|| : 4.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676810 | | 3 2 | 1 1 | 7 | | 0.676810 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062817 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.066366 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.069457 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057465 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057465 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.066366 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.069457 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194151 Printed all double excitations greater than 0.048015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5501 % Double Excitation Contribution (+/-): 1.6348 % / 4.8151 % ||T1||/||T2|| : 3.8084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674577 | | 3 2 | 1 1 | 7 | | -0.674577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.057353 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.067167 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.067142 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.069614 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.058942 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.058942 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.067142 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.069614 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.067167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193443 Printed all double excitations greater than 0.050793 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244734 6.659563 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 -124.079233881711815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2413 % Double Excitation Contribution (+/-): 1.5774 % / 4.1813 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676829 | | 3 2 | 1 1 | 7 | | 0.676829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062772 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.066345 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.069426 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057426 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057426 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.066345 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.069426 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047995 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0335595462 Total MP2 energy: -124.2951388055 Total CC2 energy: -124.3072221565 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2333318 | 6.34928 | 51210.418 | 91.42 | | ^1A1 | 2 | 0.2368966 | 6.44628 | 51992.795 | 88.55 | | ^1A1 | 3 | 0.3735009 | 10.16348 | 81973.972 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2246744 | 6.11370 | 49310.338 | 96.73 | | ^3A1 | 2 | 0.2311455 | 6.28979 | 50730.568 | 96.47 | | ^3A1 | 3 | 0.2619280 | 7.12742 | 57486.551 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2050927 | 5.58086 | 45012.638 | 94.89 | | ^1B1 | 2 | 0.3611474 | 9.82732 | 79262.701 | 92.29 | | ^1B1 | 3 | 0.3876307 | 10.54797 | 85075.110 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1087871 | 2.96025 | 23876.016 | 99.48 | | ^3B1 | 2 | 0.3198179 | 8.70269 | 70191.922 | 97.30 | | ^3B1 | 3 | 0.3447290 | 9.38055 | 75659.275 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2050927 | 5.58086 | 45012.638 | 94.89 | | ^1B2 | 2 | 0.3611474 | 9.82732 | 79262.701 | 92.29 | | ^1B2 | 3 | 0.3876307 | 10.54797 | 85075.110 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1087871 | 2.96025 | 23876.016 | 99.48 | | ^3B2 | 2 | 0.3198179 | 8.70269 | 70191.922 | 97.30 | | ^3B2 | 3 | 0.3447290 | 9.38055 | 75659.275 | 97.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2333321 | 6.34929 | 51210.471 | 88.91 | | ^1A2 | 2 | 0.2353743 | 6.40486 | 51658.681 | 89.73 | | ^1A2 | 3 | 0.6372550 | 17.34059 | 139861.307 | 88.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2311439 | 6.28975 | 50730.226 | 96.47 | | ^3A2 | 2 | 0.2344579 | 6.37992 | 51457.562 | 96.19 | | ^3A2 | 3 | 0.6387241 | 17.38057 | 140183.735 | 95.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0738903209 2 ^1A1 -124.0703255506 3 ^1A1 -123.9337212554 1 ^3A1 -124.0825477247 2 ^3A1 -124.0760766804 3 ^3A1 -124.0452941535 1 ^1B1 -124.1021294853 2 ^1B1 -123.9460747146 3 ^1B1 -123.9195914315 1 ^3B1 -124.1984350216 2 ^3B1 -123.9874042229 3 ^3B1 -123.9624931324 1 ^1B2 -124.1021294853 2 ^1B2 -123.9460747146 3 ^1B2 -123.9195914315 1 ^3B2 -124.1984350216 2 ^3B2 -123.9874042229 3 ^3B2 -123.9624931324 1 ^1A2 -124.0738900807 2 ^1A2 -124.0718478838 3 ^1A2 -123.6699671465 1 ^3A2 -124.0760782356 2 ^3A2 -124.0727642510 3 ^3A2 -123.6684980568 Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3072221565 Total CCSD energy: -124.3123904928 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2615916 | 7.11827 | 57412.719 | 92.40 | | ^1A1 | 2 | 0.2865336 | 7.79698 | 62886.866 | 92.74 | | ^1A1 | 3 | 0.3873370 | 10.53998 | 85010.645 | 90.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2472996 | 6.72936 | 54275.984 | 97.45 | | ^3A1 | 2 | 0.2567531 | 6.98661 | 56350.801 | 97.31 | | ^3A1 | 3 | 0.2660088 | 7.23847 | 58382.181 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2090346 | 5.68812 | 45877.800 | 93.55 | | ^1B1 | 2 | 0.3600488 | 9.79743 | 79021.568 | 90.79 | | ^1B1 | 3 | 0.3891729 | 10.58993 | 85413.585 | 87.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1179267 | 3.20895 | 25881.921 | 99.31 | | ^3B1 | 2 | 0.3245321 | 8.83097 | 71226.563 | 96.97 | | ^3B1 | 3 | 0.3441461 | 9.36469 | 75531.332 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2090346 | 5.68812 | 45877.800 | 93.55 | | ^1B2 | 2 | 0.3600488 | 9.79743 | 79021.568 | 90.79 | | ^1B2 | 3 | 0.3891729 | 10.58993 | 85413.585 | 87.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1179267 | 3.20895 | 25881.921 | 99.31 | | ^3B2 | 2 | 0.3245321 | 8.83097 | 71226.563 | 96.97 | | ^3B2 | 3 | 0.3441461 | 9.36469 | 75531.332 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2615888 | 7.11819 | 57412.104 | 91.22 | | ^1A2 | 2 | 0.2638605 | 7.18001 | 57910.682 | 92.49 | | ^1A2 | 3 | 0.4241030 | 11.54043 | 93079.856 | 4.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2567572 | 6.98672 | 56351.682 | 97.31 | | ^3A2 | 2 | 0.2606556 | 7.09280 | 57207.298 | 96.87 | | ^3A2 | 3 | 0.3895776 | 10.60095 | 85502.406 | 6.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0507988946 2 ^1A1 -124.0258568448 3 ^1A1 -123.9250534913 1 ^3A1 -124.0650909094 2 ^3A1 -124.0556373482 3 ^3A1 -124.0463817002 1 ^1B1 -124.1033558534 2 ^1B1 -123.9523417352 3 ^1B1 -123.9232175627 1 ^3B1 -124.1944637839 2 ^3B1 -123.9878583898 3 ^3B1 -123.9682444191 1 ^1B2 -124.1033558534 2 ^1B2 -123.9523417352 3 ^1B2 -123.9232175627 1 ^3B2 -124.1944637839 2 ^3B2 -123.9878583898 3 ^3B2 -123.9682444191 1 ^1A2 -124.0508016979 2 ^1A2 -124.0485300088 3 ^1A2 -123.8882874597 1 ^3A2 -124.0556333374 2 ^3A2 -124.0517348636 3 ^3A2 -123.9228128609 Total SCF energy: -124.0335595462 Total RSTAR energy: -124.3123904928 Total CC3 energy: -124.3239683385 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2460635 | 6.69573 | 54004.703 | 86.16 | | ^1A1 | 2 | 0.2581925 | 7.02577 | 56666.697 | 82.53 | | ^1A1 | 3 | 0.3775352 | 10.27326 | 82859.403 | 86.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2381270 | 6.47976 | 52262.827 | 94.57 | | ^3A1 | 2 | 0.2447298 | 6.65944 | 53711.985 | 94.24 | | ^3A1 | 3 | 0.2624228 | 7.14089 | 57595.138 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2073069 | 5.64111 | 45498.608 | 91.49 | | ^1B1 | 2 | 0.3502340 | 9.53035 | 76867.483 | 78.25 | | ^1B1 | 3 | 0.3709048 | 10.09283 | 81404.193 | 75.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1196131 | 3.25484 | 26252.047 | 99.04 | | ^3B1 | 2 | 0.3114126 | 8.47397 | 68347.174 | 90.99 | | ^3B1 | 3 | 0.3401863 | 9.25694 | 74662.272 | 94.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2073069 | 5.64111 | 45498.608 | 91.49 | | ^1B2 | 2 | 0.3502340 | 9.53035 | 76867.483 | 78.25 | | ^1B2 | 3 | 0.3709048 | 10.09283 | 81404.193 | 75.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1196131 | 3.25484 | 26252.047 | 99.04 | | ^3B2 | 2 | 0.3114126 | 8.47397 | 68347.174 | 90.99 | | ^3B2 | 3 | 0.3401863 | 9.25694 | 74662.272 | 94.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2460658 | 6.69579 | 54005.204 | 83.11 | | ^1A2 | 2 | 0.2492562 | 6.78261 | 54705.410 | 84.39 | | ^1A2 | 3 | 0.3790599 | 10.31474 | 83194.026 | 3.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2447345 | 6.65956 | 53713.004 | 94.24 | | ^3A2 | 2 | 0.2466217 | 6.71092 | 54127.213 | 93.55 | | ^3A2 | 3 | 0.3295306 | 8.96698 | 72323.603 | 6.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0779048034 2 ^1A1 -124.0657758671 3 ^1A1 -123.9464331156 1 ^3A1 -124.0858413761 2 ^3A1 -124.0792385264 3 ^3A1 -124.0615455781 1 ^1B1 -124.1166614244 2 ^1B1 -123.9737343143 3 ^1B1 -123.9530635396 1 ^3B1 -124.2043552081 2 ^3B1 -124.0125556969 3 ^3B1 -123.9837819956 1 ^1B2 -124.1166614244 2 ^1B2 -123.9737343143 3 ^1B2 -123.9530635396 1 ^3B2 -124.2043552081 2 ^3B2 -124.0125556969 3 ^3B2 -123.9837819956 1 ^1A2 -124.0779025198 2 ^1A2 -124.0747121495 3 ^1A2 -123.9449084603 1 ^3A2 -124.0792338817 2 ^3A2 -124.0773466058 3 ^3A2 -123.9944377553 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 979.035 149.579 Date and time (Linux) : Wed Oct 9 15:41:39 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 19 seconds Total wall time used in DALTON: 2 minutes 30 seconds Date and time (Linux) : Wed Oct 9 15:41:39 2019 Host name : nazare078.cluster