************************************************************************ *************** 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 17:07:38 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.37757565 Isotope 1 3 : 0.00000000 0.00000000 -1.02242435 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.812233 0.000000 1.000000 0.000000 IC 2.812233 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179707.34 MHz ( 5.994392 cm-1) @ Nuclear repulsion energy : 19.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.33090780 0.84108367 2.80555312 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.14 seconds Total CPU time used in HERMIT: 1.18 seconds Total wall time used in HERMIT: 0.20 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 -26.387653 -3.002328 -1.323346 -0.491191 -0.179077 -0.105605 Huckel EWMO eigenvalues for symmetry : 2 -0.746151 -0.113849 Huckel EWMO eigenvalues for symmetry : 3 -0.746151 -0.113849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:07:39 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.37 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -105.112340245 3.60D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.923501 @ MULPOP Li 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.619318077 8.41D-01 -5.07D-01 4 1 1 0 Virial theorem: -V/T = 1.956111 @ MULPOP Li 0.22; F -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.695516626 3.50D-01 -7.62D-02 4 1 1 0 Virial theorem: -V/T = 1.952442 @ MULPOP Li 0.10; F -0.10; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.718881935 2.18D-01 -2.34D-02 4 1 1 0 Virial theorem: -V/T = 1.959632 @ MULPOP Li -0.00; F 0.00; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.729168527 1.09D-01 -1.03D-02 4 1 1 0 Virial theorem: -V/T = 1.959446 @ MULPOP Li -0.02; F 0.02; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.734078031 4.02D-02 -4.91D-03 4 1 1 0 Virial theorem: -V/T = 1.960580 @ MULPOP Li -0.06; F 0.06; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -105.734446187 8.79D-03 -3.68D-04 4 1 1 0 Virial theorem: -V/T = 1.960399 @ MULPOP Li -0.06; F 0.06; ----------------------------------------------------------------------------- @ 8 -105.734475891 4.29D-03 -2.97D-05 4 1 1 0 Virial theorem: -V/T = 1.960550 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 9 -105.734478216 5.34D-04 -2.33D-06 4 1 1 0 Virial theorem: -V/T = 1.960505 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 10 -105.734478278 1.12D-04 -6.23D-08 4 1 1 0 Virial theorem: -V/T = 1.960512 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 11 -105.734478281 2.41D-05 -2.59D-09 4 1 1 0 Virial theorem: -V/T = 1.960509 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 12 -105.734478281 2.93D-06 -7.38D-11 4 1 1 0 Virial theorem: -V/T = 1.960510 @ MULPOP Li -0.07; F 0.07; ----------------------------------------------------------------------------- @ 13 -105.734478281 5.35D-07 -7.67D-13 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -105.734478280773 5.35D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.26991642 -2.88084671 -1.35524992 -0.33507383 0.03210293 0.05212605 0.13823294 0.19677895 0.24196488 0.27396056 0.40605243 0.57906077 0.74208871 0.75852561 0.78334306 0.91720138 0.99635551 1.51183191 1.62110400 2.28518169 2.51717695 3.09032776 3.91912856 5.64945812 2 B1 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303 0.76442228 0.78314705 0.81859835 1.19519657 1.74180515 3.02195803 4.54104707 7.28249686 7.33546640 9.17365158 9.58378436 3 B2 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303 0.76442228 0.78314705 0.81859835 1.19519657 1.74180515 3.02195803 4.54104707 7.28249686 7.33546640 9.17365158 9.58378436 4 A2 0.24196488 0.74208871 0.78334306 2.51717695 7.23118093 9.01881936 E(LUMO) : 0.03210293 au (symmetry 1) - E(HOMO) : -0.33507383 au (symmetry 1) ------------------------------------------ gap : 0.36717676 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.565 0.094 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.734478280773 @ Nuclear repulsion: 19.285714285714 @ Electronic energy: -125.020192566488 @ Final gradient norm: 0.000000534866 Date and time (Linux) : Wed Oct 9 17:07:39 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0021 -1.1142 0.1503 0.1744 0.0753 -0.0776 0.1960 2 Li :s -0.0101 -1.3959 -1.4308 3.0535 -0.1828 -0.2138 2.1984 3 Li :s 0.0001 0.5619 0.6309 -1.5725 -0.0868 0.2134 -1.9548 4 Li :s 0.0048 0.7200 0.7464 -1.6105 -1.6148 1.4985 -3.2602 5 Li :pz -0.0022 -0.3403 -0.4815 2.9737 -1.0335 1.2625 -1.2185 6 Li :pz 0.0015 0.1857 0.2438 -1.6179 0.3981 -1.2407 -0.5862 7 Li :pz 0.0007 0.1285 0.1864 -1.1353 1.0487 0.6466 1.1624 8 Li :dxx 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702 9 Li :dyy 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702 10 Li :dzz 0.0004 -0.0024 0.0005 0.0843 0.0566 -0.0036 0.2449 11 Li :dxx 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782 12 Li :dyy 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782 13 Li :dzz 0.0006 0.0307 0.0205 -0.1085 0.2606 -0.2490 0.5540 14 Li :fxxz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559 15 Li :fyyz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559 16 Li :fzzz -0.0001 -0.0020 0.0032 -0.0201 0.0394 0.0097 0.1100 17 F :s -0.9938 0.0036 -0.0138 0.0387 -0.0035 -0.0009 0.0046 18 F :s 0.0185 -0.3892 -0.9612 0.3812 -0.0266 -0.0285 0.0433 19 F :s -0.0085 0.0139 -0.0022 0.0201 -0.0173 0.0312 -0.0290 20 F :s 0.0027 0.1974 0.0642 -0.6335 0.4374 -0.5214 0.8120 21 F :pz 0.0022 0.2877 -0.2318 -0.9349 0.1700 -0.1258 -0.1542 22 F :pz -0.0005 -0.0933 0.0503 0.0328 -0.0245 0.0235 -0.0572 23 F :pz -0.0012 -0.0466 0.0639 -0.1199 -0.1675 0.0986 -0.6245 26 F :dzz -0.0016 -0.0100 0.0032 0.0009 -0.0012 0.0034 -0.0078 27 F :dxx -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247 28 F :dyy -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247 29 F :dzz -0.0030 -0.0130 -0.0137 0.0336 0.0023 0.0094 0.0028 32 F :fzzz -0.0000 0.0119 -0.0003 -0.0106 0.0002 0.0011 -0.0014 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1608 -0.0000 0.4063 -0.4115 -0.3202 0.0000 0.1590 2 Li :s 1.1762 -0.0000 2.6914 -0.8548 -1.8906 0.0000 1.4150 3 Li :s -0.2805 0.0000 -4.0569 5.4346 1.4719 -0.0000 -7.2092 4 Li :s -1.8785 0.0000 -2.6665 2.4554 1.7113 -0.0000 -1.1704 5 Li :pz -1.1606 -0.0000 -3.2763 2.3215 2.0818 0.0000 -1.4090 6 Li :pz 2.3523 0.0000 2.4759 -0.0167 -2.8810 -0.0000 0.6328 7 Li :pz -0.3634 0.0000 0.9440 -1.2817 -0.2672 -0.0000 0.5484 8 Li :dxx -0.0536 0.1349 0.3780 -0.2818 0.3536 -0.6200 0.7926 9 Li :dyy -0.0536 -0.1349 0.3780 -0.2818 0.3536 0.6200 0.7926 10 Li :dzz -0.0156 -0.0000 0.0106 -0.5773 0.0169 0.0000 1.2409 11 Li :dxx 0.4694 -0.5900 0.3057 -1.2197 -0.4660 0.3804 0.6073 12 Li :dyy 0.4694 0.5900 0.3057 -1.2197 -0.4660 -0.3804 0.6073 13 Li :dzz 0.0082 0.0000 1.3218 -1.0729 -0.0601 -0.0000 0.8759 14 Li :fxxz -0.0880 0.0055 0.0271 -0.1287 0.3615 -0.2596 -0.3782 15 Li :fyyz -0.0880 -0.0055 0.0271 -0.1287 0.3615 0.2596 -0.3782 16 Li :fzzz -0.1020 -0.0000 0.0229 -0.3205 0.3273 0.0000 0.5560 17 F :s -0.0028 0.0000 0.0141 0.0060 -0.0240 0.0000 -0.0197 18 F :s -0.1161 0.0000 0.0013 0.0211 -0.3724 0.0000 -0.0356 19 F :s -0.0989 0.0000 0.0030 0.0943 0.2625 -0.0000 -0.0934 20 F :s 0.6682 0.0000 1.1579 -1.9661 -1.7976 -0.0000 1.4055 21 F :pz -0.1112 0.0000 -0.2532 -0.1733 0.0369 -0.0000 -0.0834 22 F :pz -0.0035 -0.0000 -0.0917 0.0618 -0.0355 -0.0000 0.0397 23 F :pz -0.0734 0.0000 -0.6313 1.3152 -0.2021 -0.0000 -2.5044 24 F :dxx -0.0082 0.0005 -0.0007 0.0090 0.0264 -0.0102 -0.0056 25 F :dyy -0.0082 -0.0005 -0.0007 0.0090 0.0264 0.0102 -0.0056 26 F :dzz -0.0110 0.0000 -0.0025 0.0076 0.0211 -0.0000 -0.0085 27 F :dxx -0.0763 -0.0123 -0.0077 0.0966 0.2109 0.0009 -0.0887 28 F :dyy -0.0763 0.0123 -0.0077 0.0966 0.2109 -0.0009 -0.0887 29 F :dzz -0.0568 -0.0000 0.0739 -0.0048 0.1620 0.0000 -0.0298 32 F :fzzz -0.0043 0.0000 -0.0095 0.0050 0.0136 0.0000 -0.0061 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 -0.0000 2 Li :px 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 0.0000 3 Li :px 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000 4 Li :dxz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 -0.0000 5 Li :dxz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000 6 Li :fxxx 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041 7 Li :fxyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124 8 Li :fxzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000 9 F :px -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 0.0000 10 F :px -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 -0.0000 11 F :px 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 0.0000 12 F :dxz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000 13 F :dxz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000 16 F :fxzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000 Orbital 8 9 10 11 1 Li :px 1.3793 9.3769 17.5757 18.6308 2 Li :px -1.7596 -4.1443 -10.1233 -9.7954 3 Li :px -0.2330 -3.8111 -6.5032 -7.1448 4 Li :dxz 1.8559 1.3107 3.2950 2.4350 5 Li :dxz -0.8024 -0.4852 -0.3469 -0.3963 6 Li :fxxx 0.2246 -0.4032 -0.0794 -0.2960 7 Li :fxyy 0.2246 -0.4032 -0.0794 -0.2960 8 Li :fxzz 0.2626 -0.0333 0.9266 0.2247 9 F :px -0.1782 -0.3712 0.0802 0.5614 10 F :px -0.0196 -0.8298 1.1311 -0.4799 11 F :px -1.0237 -0.6059 -6.2506 -4.4751 12 F :dxz 0.0033 -0.0185 -0.0322 -0.0084 13 F :dxz 0.0694 0.0291 -0.1630 1.3570 14 F :fxxx 0.0044 0.0548 -0.0634 0.0454 15 F :fxyy 0.0044 0.0548 -0.0634 0.0454 16 F :fxzz -0.0062 0.0449 -0.0739 0.0196 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 0.0000 2 Li :py 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 -0.0000 3 Li :py 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000 4 Li :dyz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 0.0000 5 Li :dyz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000 6 Li :fxxy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124 7 Li :fyyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041 8 Li :fyzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000 9 F :py -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 -0.0000 10 F :py -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 0.0000 11 F :py 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 -0.0000 12 F :dyz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000 13 F :dyz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000 16 F :fyzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000 Orbital 8 9 10 11 1 Li :py 1.3793 9.3769 17.5757 18.6308 2 Li :py -1.7596 -4.1443 -10.1233 -9.7954 3 Li :py -0.2330 -3.8111 -6.5032 -7.1448 4 Li :dyz 1.8559 1.3107 3.2950 2.4350 5 Li :dyz -0.8024 -0.4852 -0.3469 -0.3963 6 Li :fxxy 0.2246 -0.4032 -0.0794 -0.2960 7 Li :fyyy 0.2246 -0.4032 -0.0794 -0.2960 8 Li :fyzz 0.2626 -0.0333 0.9266 0.2247 9 F :py -0.1782 -0.3712 0.0802 0.5614 10 F :py -0.0196 -0.8298 1.1311 -0.4799 11 F :py -1.0237 -0.6059 -6.2506 -4.4751 12 F :dyz 0.0033 -0.0185 -0.0322 -0.0084 13 F :dyz 0.0694 0.0291 -0.1630 1.3570 14 F :fxxy 0.0044 0.0548 -0.0634 0.0454 15 F :fyyy 0.0044 0.0548 -0.0634 0.0454 16 F :fyzz -0.0062 0.0449 -0.0739 0.0196 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2698 -1.2399 -0.7437 -0.5323 -0.0609 -0.2034 2 Li :dxy 1.1800 0.7607 0.4632 0.2407 0.0410 0.0902 3 Li :fxyz -0.0111 -0.5193 0.8618 -0.3001 0.0250 -0.1181 4 F :dxy -0.0011 -0.0203 0.0063 -0.0007 0.0359 -1.1782 5 F :dxy 0.0246 0.0018 -0.0285 1.1107 -0.0298 0.6848 6 F :fxyz -0.0014 0.0027 0.0019 -0.0183 -1.0005 -0.0350 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 17:07:39 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2699 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.8808 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 : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -106.0075823919162588 Iter. 1: Coupled cluster CC2 energy : -106.0072021406353429 Iter. 2: Coupled cluster CC2 energy : -106.0115871907254785 Iter. 3: Coupled cluster CC2 energy : -106.0138571014624063 Iter. 4: Coupled cluster CC2 energy : -106.0139401242110466 Iter. 5: Coupled cluster CC2 energy : -106.0138111376049039 Iter. 6: Coupled cluster CC2 energy : -106.0139275275536477 Iter. 7: Coupled cluster CC2 energy : -106.0139478752084159 Iter. 8: Coupled cluster CC2 energy : -106.0139388703643277 Iter. 9: Coupled cluster CC2 energy : -106.0139391603526349 Iter. 10: Coupled cluster CC2 energy : -106.0139388646133796 Iter. 11: Coupled cluster CC2 energy : -106.0139389081984547 Iter. 12: Coupled cluster CC2 energy : -106.0139388689857327 Iter. 13: Coupled cluster CC2 energy : -106.0139388034859991 Iter. 14: Coupled cluster CC2 energy : -106.0139387414711933 Iter. 15: Coupled cluster CC2 energy : -106.0139387278922385 Iter. 16: Coupled cluster CC2 energy : -106.0139387366178312 CC2 energy converged to within 0.10D-07 is -106.013938736618 Final 2-norm of the CC vector function: 1.06359682D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7344782808 Total MP2 energy: -106.0075823919 Total CC2 energy: -106.0139387366 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435707118 3.9067577990 2 0.1823826747 4.9628850332 3 0.2358451257 6.4176723282 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.870368024856603 @@ 1 2 -105.831556061966765 @@ 1 3 -105.778093610964660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6587 % Double Excitation Contribution : 9.3413 % ||T1||/||T2|| : 3.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.817747 | | 1 1 | 3 2 | 31 | | -0.405787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.141174 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.092728 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.159909 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.074180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.190430 Printed all double excitations greater than 0.061127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5587 % Double Excitation Contribution : 9.4413 % ||T1||/||T2|| : 3.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.874245 | | 1 1 | 3 2 | 31 | | -0.197819 | | 1 1 | 4 2 | 32 | | 0.279420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.140749 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.093676 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.085520 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.113553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6471 % Double Excitation Contribution : 8.3529 % ||T1||/||T2|| : 3.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.433545 | | 1 1 | 3 2 | 31 | | 0.777007 | | 1 1 | 4 2 | 32 | | 0.256604 | | 1 1 | 7 2 | 35 | | 0.196395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.112525 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.079685 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.075704 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.101440 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.066133 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.064920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191465 Printed all double excitations greater than 0.057803 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1013763901 2.7585919017 2 0.1801068447 4.9009565495 3 0.2266575069 6.1676645030 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.912562346486837 @@ 1 2 -105.833831891935759 @@ 1 3 -105.787281229766322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9504 % Double Excitation Contribution (+/-): 0.2715 % / 0.7780 % ||T1||/||T2|| : 9.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.732214 | | 1 1 | 2 2 | 30 | | -0.250954 | | 1 1 | 3 2 | 31 | | -0.545070 | | 1 1 | 7 2 | 35 | | -0.209349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.032646 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.021037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2579 % Double Excitation Contribution (+/-): 0.4211 % / 2.3210 % ||T1||/||T2|| : 5.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.870810 | | 1 1 | 3 2 | 31 | | -0.252100 | | 1 1 | 4 2 | 32 | | 0.282416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.085412 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.063281 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.047077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8400 % Double Excitation Contribution (+/-): 0.4314 % / 2.7286 % ||T1||/||T2|| : 5.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.617761 | | 1 1 | 3 2 | 31 | | 0.703177 | | 1 1 | 7 2 | 35 | | 0.234590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.041365 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.110539 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.039677 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.037591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035553 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1774061557 4.8274670637 2 0.2634991388 7.1701763037 3 0.3222498735 8.7688651201 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.836532580927710 @@ 2 2 -105.750439597861075 @@ 2 3 -105.691688863094569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4568 % Double Excitation Contribution : 10.5432 % ||T1||/||T2|| : 2.9129 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 | 16 | | 0.849038 | | 2 1 | 2 2 | 17 | | -0.404785 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.167100 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.092553 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.119867 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.097344 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.070569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.189163 Printed all double excitations greater than 0.064941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4360 % Double Excitation Contribution : 10.5640 % ||T1||/||T2|| : 2.9097 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 | 16 | | 0.396572 | | 2 1 | 2 2 | 17 | | 0.826609 | | 2 1 | 4 2 | 19 | | -0.198197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083640 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.088005 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.150097 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.074963 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.128053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.189141 Printed all double excitations greater than 0.065004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7832 % Double Excitation Contribution : 9.2168 % ||T1||/||T2|| : 3.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.939647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151468 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.089755 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.111186 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.109277 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.062351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190560 Printed all double excitations greater than 0.060718 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1773482424 4.8258911630 2 0.2618380127 7.1249747631 3 0.3219779880 8.7614667396 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.836590494215272 @@ 2 2 -105.752100723962570 @@ 2 3 -105.691960748583568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0946 % Double Excitation Contribution (+/-): 0.4106 % / 2.4947 % ||T1||/||T2|| : 5.7809 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 | 16 | | 0.876906 | | 2 1 | 2 2 | 17 | | -0.432417 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.079201 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.043592 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.059807 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.051198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0592 % Double Excitation Contribution (+/-): 0.4079 % / 2.5329 % ||T1||/||T2|| : 5.7450 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 | 16 | | 0.421090 | | 2 1 | 2 2 | 17 | | 0.854263 | | 2 1 | 4 2 | 19 | | -0.228604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.043665 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.049457 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.034956 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.070094 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.037878 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.051640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4513 % Double Excitation Contribution (+/-): 0.3875 % / 2.1613 % ||T1||/||T2|| : 6.1835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.974937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.073611 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.041474 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.056070 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.049463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031930 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1774061557 4.8274670637 2 0.2634991388 7.1701763037 3 0.3222498735 8.7688651201 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.836532580927710 @@ 3 2 -105.750439597861089 @@ 3 3 -105.691688863094583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4568 % Double Excitation Contribution : 10.5432 % ||T1||/||T2|| : 2.9129 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 | 16 | | 0.849038 | | 3 1 | 2 2 | 17 | | -0.404785 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.167100 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.092553 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.119867 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.097344 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.070569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.189163 Printed all double excitations greater than 0.064941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4360 % Double Excitation Contribution : 10.5640 % ||T1||/||T2|| : 2.9097 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 | 16 | | 0.396572 | | 3 1 | 2 2 | 17 | | 0.826609 | | 3 1 | 4 2 | 19 | | -0.198197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083640 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.088005 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.150097 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.074963 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.128053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.189141 Printed all double excitations greater than 0.065004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7832 % Double Excitation Contribution : 9.2168 % ||T1||/||T2|| : 3.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.939647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151468 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.089755 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.111186 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.109277 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.062351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190560 Printed all double excitations greater than 0.060718 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1773482424 4.8258911630 2 0.2618380127 7.1249747631 3 0.3219779880 8.7614667396 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.836590494215272 @@ 3 2 -105.752100723962599 @@ 3 3 -105.691960748583568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0946 % Double Excitation Contribution (+/-): 0.4106 % / 2.4947 % ||T1||/||T2|| : 5.7809 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 | 16 | | 0.876906 | | 3 1 | 2 2 | 17 | | -0.432417 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.079201 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.043592 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.059807 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.051198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0592 % Double Excitation Contribution (+/-): 0.4079 % / 2.5329 % ||T1||/||T2|| : 5.7450 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 | 16 | | 0.421090 | | 3 1 | 2 2 | 17 | | 0.854263 | | 3 1 | 4 2 | 19 | | -0.228604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.043665 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.049457 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.034956 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.070094 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.037878 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.051640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4513 % Double Excitation Contribution (+/-): 0.3875 % / 2.1613 % ||T1||/||T2|| : 6.1835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.974937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.073611 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.041474 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.056070 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.049463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031930 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3160366759 8.5997954115 2 0.5204587280 14.1624024125 3 0.5217693153 14.1980653084 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.697902060749797 @@ 4 2 -105.493480008636411 @@ 4 3 -105.492169421288835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5072 % Double Excitation Contribution : 9.4928 % ||T1||/||T2|| : 3.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.946253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.126494 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.094980 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.162524 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.089545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.190270 Printed all double excitations greater than 0.061621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9759 % Double Excitation Contribution : 11.0241 % ||T1||/||T2|| : 2.8410 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 | 28 | | 0.610255 | | 2 3 | 2 1 | 29 | | -0.259670 | | 3 2 | 1 1 | 13 | | 0.610108 | | 3 2 | 2 1 | 14 | | -0.259596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.108220 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.088393 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.108246 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.088418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188654 Printed all double excitations greater than 0.066405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0063 % Double Excitation Contribution : 10.9937 % ||T1||/||T2|| : 2.8454 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 | 28 | | 0.612809 | | 2 3 | 2 1 | 29 | | -0.254133 | | 3 2 | 1 1 | 13 | | -0.612955 | | 3 2 | 2 1 | 14 | | 0.254184 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.108972 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.088960 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.066697 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.108945 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.088944 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.066678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188686 Printed all double excitations greater than 0.066313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3179930573 8.6530312574 2 0.5193986557 14.1335563785 3 0.5219180983 14.2021138988 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.695945679349123 @@ 4 2 -105.494540080915243 @@ 4 3 -105.492020638326011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2641 % Double Excitation Contribution (+/-): 0.4151 % / 2.3209 % ||T1||/||T2|| : 5.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.980993 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.061587 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.050522 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.078588 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.042904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2635 % Double Excitation Contribution (+/-): 1.8799 % / 2.8566 % ||T1||/||T2|| : 4.4847 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 | 28 | | -0.625610 | | 2 3 | 2 1 | 29 | | 0.278744 | | 3 2 | 1 1 | 13 | | -0.625183 | | 3 2 | 2 1 | 14 | | 0.278556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.048969 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.055284 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.045188 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.048999 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.055318 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.045223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1424 % Double Excitation Contribution (+/-): 1.9286 % / 2.9290 % ||T1||/||T2|| : 4.4257 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 | 28 | | -0.633972 | | 2 3 | 2 1 | 29 | | 0.261665 | | 3 2 | 1 1 | 13 | | 0.634141 | | 3 2 | 2 1 | 14 | | -0.261745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.049985 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.056378 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.046024 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.049969 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.056360 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.046014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044080 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.0139387366178312 Iter. 1: Coupled cluster CCSD energy : -106.0001592011689837 Iter. 2: Coupled cluster CCSD energy : -106.0035448144815149 Iter. 3: Coupled cluster CCSD energy : -106.0056706546448169 Iter. 4: Coupled cluster CCSD energy : -106.0054080187535561 Iter. 5: Coupled cluster CCSD energy : -106.0053161256761314 Iter. 6: Coupled cluster CCSD energy : -106.0052485011955099 Iter. 7: Coupled cluster CCSD energy : -106.0052066694603212 Iter. 8: Coupled cluster CCSD energy : -106.0051930024392988 Iter. 9: Coupled cluster CCSD energy : -106.0051956252461167 Iter. 10: Coupled cluster CCSD energy : -106.0051933831386890 Iter. 11: Coupled cluster CCSD energy : -106.0051932446907870 Iter. 12: Coupled cluster CCSD energy : -106.0051932553441389 Iter. 13: Coupled cluster CCSD energy : -106.0051927761967079 Iter. 14: Coupled cluster CCSD energy : -106.0051926256618628 Iter. 15: Coupled cluster CCSD energy : -106.0051926315220072 CCSD energy converged to within 0.10D-07 is -106.005192631522 Final 2-norm of the CC vector function: 1.08590044D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0139387366 Total CCSD energy: -106.0051926315 +--------------------------------------------+ ! 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: 8890 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 0.1508810614 4.1056825329 2 0.2006105572 5.4588909492 3 0.2537072689 6.9037259707 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.854311570081677 @@ 1 2 -105.804582074299077 @@ 1 3 -105.751485362628912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5076 % Double Excitation Contribution : 9.4924 % ||T1||/||T2|| : 3.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.762430 | | 1 1 | 2 2 | 30 | | -0.220830 | | 1 1 | 3 2 | 31 | | -0.458597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.104044 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.083488 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.165986 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.069916 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.079165 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.065068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.190271 Printed all double excitations greater than 0.061620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6492 % Double Excitation Contribution : 7.3508 % ||T1||/||T2|| : 3.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.854265 | | 1 1 | 3 2 | 31 | | -0.245781 | | 1 1 | 4 2 | 32 | | 0.296812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.097172 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.061048 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.065352 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.082453 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.065430 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.099333 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.059228 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.064602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2890 % Double Excitation Contribution : 6.7110 % ||T1||/||T2|| : 3.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.543414 | | 1 1 | 3 2 | 31 | | 0.710785 | | 1 1 | 4 2 | 32 | | 0.266933 | | 1 1 | 7 2 | 35 | | 0.208958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.075651 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070402 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.057304 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.093722 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.068339 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.055952 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.089828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051811 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.1000812051 2.7233481233 2 0.1933018962 5.2600121654 3 0.2455342234 6.6813260896 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.905111426452706 @@ 1 2 -105.811890735345287 @@ 1 3 -105.759658408123272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1312 % Double Excitation Contribution (+/-): 0.1723 % / 0.6965 % ||T1||/||T2|| : 10.6817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.701805 | | 1 1 | 2 2 | 30 | | -0.262917 | | 1 1 | 3 2 | 31 | | -0.563017 | | 1 1 | 4 2 | 32 | | -0.210681 | | 1 1 | 7 2 | 35 | | -0.228528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.026647 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.021186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9939 % Double Excitation Contribution (+/-): 0.1910 % / 1.8151 % ||T1||/||T2|| : 6.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.840839 | | 1 1 | 3 2 | 31 | | -0.307476 | | 1 1 | 4 2 | 32 | | 0.313709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.059510 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.060448 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.036291 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.032274 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.030811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.1784 % / 2.0110 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.669815 | | 1 1 | 3 2 | 31 | | 0.643806 | | 1 1 | 4 2 | 32 | | 0.213403 | | 1 1 | 7 2 | 35 | | 0.243799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.029928 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.086767 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.031117 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.032693 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.043098 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.032597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1945153820 5.2930327935 2 0.2812071591 7.6520360477 3 0.3352606632 9.1229067168 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.810677249552356 @@ 2 2 -105.723985472464719 @@ 2 3 -105.669931968322317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0830 % Double Excitation Contribution : 7.9170 % ||T1||/||T2|| : 3.4104 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 | 16 | | 0.828777 | | 2 1 | 2 2 | 17 | | -0.464930 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.112145 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.063436 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.107542 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.082880 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.066428 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.060390 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.066180 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.065334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0103 % Double Excitation Contribution : 7.9897 % ||T1||/||T2|| : 3.3935 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 | 16 | | 0.470325 | | 2 1 | 2 2 | 17 | | 0.797084 | | 2 1 | 4 2 | 19 | | -0.222019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.075677 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.069501 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.061176 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.109621 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.058425 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.112054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3195 % Double Excitation Contribution : 7.6805 % ||T1||/||T2|| : 3.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.946261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122348 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.072647 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.114844 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.099048 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.070425 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.071978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192166 Printed all double excitations greater than 0.055428 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1913181135 5.2060306917 2 0.2775027491 7.5512339259 3 0.3320622480 9.0358734120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.813874518060445 @@ 2 2 -105.727689882390678 @@ 2 3 -105.673130383521354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8845 % Double Excitation Contribution (+/-): 0.1773 % / 1.9382 % ||T1||/||T2|| : 6.8022 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 | 16 | | 0.833873 | | 2 1 | 2 2 | 17 | | -0.507284 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.054358 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.030648 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.052753 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.041659 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.033055 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.030312 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.031188 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.031762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8592 % Double Excitation Contribution (+/-): 0.1779 % / 1.9629 % ||T1||/||T2|| : 6.7610 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 | 16 | | 0.515043 | | 2 1 | 2 2 | 17 | | 0.797209 | | 2 1 | 4 2 | 19 | | -0.249208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.037728 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.032267 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.034738 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.033165 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.051705 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.049799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9244 % Double Excitation Contribution (+/-): 0.1794 % / 1.8962 % ||T1||/||T2|| : 6.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.972592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.061137 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.034805 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.058438 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.047110 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.036360 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.035361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028814 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1945153820 5.2930327935 2 0.2812071591 7.6520360477 3 0.3352606632 9.1229067168 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.810677249552342 @@ 3 2 -105.723985472464719 @@ 3 3 -105.669931968322317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0830 % Double Excitation Contribution : 7.9170 % ||T1||/||T2|| : 3.4104 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 | 16 | | 0.828777 | | 3 1 | 2 2 | 17 | | -0.464930 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.112145 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.063436 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.107542 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.082880 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.066428 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.060390 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.066180 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.065334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0103 % Double Excitation Contribution : 7.9897 % ||T1||/||T2|| : 3.3935 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 | 16 | | 0.470325 | | 3 1 | 2 2 | 17 | | 0.797084 | | 3 1 | 4 2 | 19 | | -0.222019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.075677 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.069501 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.061176 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.109621 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.058425 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.112054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3195 % Double Excitation Contribution : 7.6805 % ||T1||/||T2|| : 3.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.946261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122348 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.072647 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.114844 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.099048 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.070425 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.071978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192166 Printed all double excitations greater than 0.055428 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1913181135 5.2060306917 2 0.2775027491 7.5512339259 3 0.3320622480 9.0358734120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.813874518060445 @@ 3 2 -105.727689882390692 @@ 3 3 -105.673130383521368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8845 % Double Excitation Contribution (+/-): 0.1773 % / 1.9382 % ||T1||/||T2|| : 6.8022 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 | 16 | | 0.833873 | | 3 1 | 2 2 | 17 | | -0.507284 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.054358 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.030648 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.052753 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.041659 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.033055 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.030312 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.031188 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.031762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8592 % Double Excitation Contribution (+/-): 0.1779 % / 1.9629 % ||T1||/||T2|| : 6.7610 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 | 16 | | 0.515043 | | 3 1 | 2 2 | 17 | | 0.797209 | | 3 1 | 4 2 | 19 | | -0.249208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.037728 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.032267 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.034738 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.033165 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.051705 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.049799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9244 % Double Excitation Contribution (+/-): 0.1794 % / 1.8962 % ||T1||/||T2|| : 6.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.972592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.061137 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.034805 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.058438 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.047110 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.036360 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.035361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.3302379679 8.9862322252 2 0.5722743707 15.5723777748 3 0.5742809418 15.6269793511 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.674954663625158 @@ 4 2 -105.432918260816564 @@ 4 3 -105.430911689746424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3188 % Double Excitation Contribution : 7.6812 % ||T1||/||T2|| : 3.4668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.954430 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.122454 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.092212 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.075312 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.068338 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.126029 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.070973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9706 % Double Excitation Contribution : 6.0294 % ||T1||/||T2|| : 3.9478 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 | 28 | | 0.581297 | | 2 3 | 2 1 | 29 | | -0.340959 | | 3 2 | 1 1 | 13 | | 0.581297 | | 3 2 | 2 1 | 14 | | -0.340959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.055073 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.053899 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.055073 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.053899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1468 % Double Excitation Contribution : 5.8532 % ||T1||/||T2|| : 4.0106 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 | 28 | | 0.585811 | | 2 3 | 2 1 | 29 | | -0.335497 | | 3 2 | 1 1 | 13 | | -0.585811 | | 3 2 | 2 1 | 14 | | 0.335497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.055492 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.054315 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.055492 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.054315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194059 Printed all double excitations greater than 0.048387 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.3301806387 8.9846722190 2 0.5693497153 15.4927938518 3 0.5740999345 15.6220538919 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.675011992797963 @@ 4 2 -105.435842916261436 @@ 4 3 -105.431092697047518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8417 % Double Excitation Contribution (+/-): 0.1876 % / 1.9707 % ||T1||/||T2|| : 6.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.982594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.061787 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.047442 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.038906 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.034976 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.063358 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.035511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8360 % Double Excitation Contribution (+/-): 0.6717 % / 1.4923 % ||T1||/||T2|| : 6.7239 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 | 28 | | -0.579369 | | 2 3 | 2 1 | 29 | | 0.363005 | | 3 2 | 1 1 | 13 | | -0.579370 | | 3 2 | 2 1 | 14 | | 0.363005 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006702 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006775 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006775 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006702 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.022006 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.027785 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.012594 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015706 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007144 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015614 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.007017 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009135 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009786 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.020961 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.027125 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007812 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010546 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.018373 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.021525 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.013119 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.017889 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013411 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015639 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007219 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009971 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007856 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.009267 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.005889 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.008786 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009387 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011642 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005959 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009852 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011983 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011648 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.017611 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.006071 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.009285 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012424 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.018237 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006543 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009934 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012184 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.008514 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.012232 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007408 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008963 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.006161 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007365 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006380 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007622 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007060 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006512 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007060 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006512 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.010935 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.006882 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014740 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.006216 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.022006 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.027785 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.012594 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015706 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.020961 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.027125 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.007812 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010546 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018373 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.021525 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.013119 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.017889 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013411 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.015639 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007219 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009971 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.010935 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.006882 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014740 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007144 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015614 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.007017 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011648 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.017611 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.006071 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.009285 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012424 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.018237 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006543 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009934 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012184 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.008514 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.012232 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007408 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008963 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.006216 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009135 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009786 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.007856 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009267 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.006161 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.008786 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011642 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005959 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011983 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005889 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007365 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007622 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009387 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009852 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.005884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7670 % Double Excitation Contribution (+/-): 0.6865 % / 1.5465 % ||T1||/||T2|| : 6.6168 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 | 28 | | -0.596281 | | 2 3 | 2 1 | 29 | | 0.342633 | | 3 2 | 1 1 | 13 | | 0.596281 | | 3 2 | 2 1 | 14 | | -0.342633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.007512 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.007188 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.007512 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.007533 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.007188 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006926 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006926 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006926 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006926 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.022704 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028548 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.013004 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016143 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.007384 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016101 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.007233 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008938 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009331 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.021632 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.027839 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008110 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010801 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018936 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.022152 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013528 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.018356 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013808 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.016099 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007441 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010261 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.008090 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.009542 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006294 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009144 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009899 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.012002 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006153 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010314 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012283 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.010881 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.016551 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.008697 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.011753 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.017154 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006089 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009305 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011431 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008099 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.011507 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006932 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008434 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007065 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006381 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007095 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007274 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006697 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007274 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006697 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.011672 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.007204 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015289 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006960 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.022704 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.028548 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.013004 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016143 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.021632 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.027839 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008110 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010801 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018936 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022152 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.013528 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.018356 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013808 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016099 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007441 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010261 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.011672 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.007204 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.015289 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007384 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016101 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.007233 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010881 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.016551 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008697 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.011753 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.017155 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006089 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009305 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011431 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.008099 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.011507 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006932 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008434 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.006960 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008938 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009331 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.008090 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009542 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.009144 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012002 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006153 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012283 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006294 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007065 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007095 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009899 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010314 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.005977 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.0051926315220072 Iter. 1: Coupled cluster CC3 energy : -106.0154971605290797 Iter. 2: Coupled cluster CC3 energy : -106.0146393689638273 Iter. 3: Coupled cluster CC3 energy : -106.0148621731976277 Iter. 4: Coupled cluster CC3 energy : -106.0150241057259564 Iter. 5: Coupled cluster CC3 energy : -106.0150653866221688 Iter. 6: Coupled cluster CC3 energy : -106.0150599388369841 Iter. 7: Coupled cluster CC3 energy : -106.0150716208944317 Iter. 8: Coupled cluster CC3 energy : -106.0150755749043583 Iter. 9: Coupled cluster CC3 energy : -106.0150740340301923 Iter. 10: Coupled cluster CC3 energy : -106.0150745273208344 Iter. 11: Coupled cluster CC3 energy : -106.0150745202478788 CC3 energy converged to within 0.10D-07 is -106.015074520248 Final 2-norm of the CC vector function: 2.98587404D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0051926315 Total CC3 energy: -106.0150745202 +--------------------------------------------+ ! 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: 8890 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= 0.253707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1455757298 3.9613171162 2 0.1981106664 5.3908654607 3 0.2517147953 6.8495080052 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.869498790413061 @@ 1 2 -105.816963853804367 @@ 1 3 -105.763359724985065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6740 % Double Excitation Contribution : 15.3260 % ||T1||/||T2|| : 2.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.735805 | | 1 1 | 2 2 | 30 | | -0.214012 | | 1 1 | 3 2 | 31 | | -0.448301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.143712 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.114391 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.222382 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.079178 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.082229 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.099534 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.083543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184037 Printed all double excitations greater than 0.078297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7012 % Double Excitation Contribution : 12.2988 % ||T1||/||T2|| : 2.6704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.828675 | | 1 1 | 3 2 | 31 | | -0.242268 | | 1 1 | 4 2 | 32 | | 0.295167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.140753 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.088242 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.092339 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.115103 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.092790 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.125890 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.075905 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.070731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.187298 Printed all double excitations greater than 0.070139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1383 % Double Excitation Contribution : 10.8617 % ||T1||/||T2|| : 2.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.532120 | | 1 1 | 3 2 | 31 | | 0.694519 | | 1 1 | 4 2 | 32 | | 0.258062 | | 1 1 | 7 2 | 35 | | 0.207038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.113386 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.093665 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.078768 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.127446 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.092895 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.066816 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.114566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.188826 Printed all double excitations greater than 0.065914 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= 0.251715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145581 3.961468 2 0.198114 5.390957 3 0.251715 6.849505 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.763359821341510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6740 % Double Excitation Contribution : 15.3260 % ||T1||/||T2|| : 2.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.735809 | | 1 1 | 2 2 | 30 | | -0.214000 | | 1 1 | 3 2 | 31 | | -0.448302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.143713 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.114390 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.222383 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.079178 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.082230 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.099534 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.083543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184037 Printed all double excitations greater than 0.078297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7012 % Double Excitation Contribution : 12.2988 % ||T1||/||T2|| : 2.6704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.828677 | | 1 1 | 3 2 | 31 | | -0.242260 | | 1 1 | 4 2 | 32 | | 0.295170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.140754 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.088239 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.092339 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.115104 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.092791 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.125890 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.075906 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.070731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.187298 Printed all double excitations greater than 0.070139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1383 % Double Excitation Contribution : 10.8617 % ||T1||/||T2|| : 2.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.532111 | | 1 1 | 3 2 | 31 | | 0.694524 | | 1 1 | 4 2 | 32 | | 0.258064 | | 1 1 | 7 2 | 35 | | 0.207039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.113385 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.093664 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.078769 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.127447 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.092895 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.066816 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.114567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.188826 Printed all double excitations greater than 0.065914 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= 0.198114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145712 3.965018 2 0.198201 5.393310 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.816874009113604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8888 % Double Excitation Contribution : 15.1112 % ||T1||/||T2|| : 2.3701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.736705 | | 1 1 | 2 2 | 30 | | -0.214440 | | 1 1 | 3 2 | 31 | | -0.448769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.142283 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.113338 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.220474 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.078470 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.081945 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.098908 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.082985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184270 Printed all double excitations greater than 0.077746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8864 % Double Excitation Contribution : 12.1136 % ||T1||/||T2|| : 2.6935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.829570 | | 1 1 | 3 2 | 31 | | -0.242572 | | 1 1 | 4 2 | 32 | | 0.295280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.139133 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.087315 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.091389 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.113927 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.091900 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.125156 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.075381 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.070656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.187496 Printed all double excitations greater than 0.069609 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145833 3.968326 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145833 3.968318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.869241495576162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0768 % Double Excitation Contribution : 14.9232 % ||T1||/||T2|| : 2.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.737461 | | 1 1 | 2 2 | 30 | | -0.214667 | | 1 1 | 3 2 | 31 | | -0.449276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.141018 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.112375 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.218812 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077851 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.081677 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.098363 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.082507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184474 Printed all double excitations greater than 0.077261 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.245534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1041573801 2.8342664896 2 0.1930850482 5.2541114330 3 0.2443118165 6.6480627045 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.910917140097965 @@ 1 2 -105.821989472004248 @@ 1 3 -105.770762703796038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8339 % Double Excitation Contribution (+/-): 0.2314 % / 0.9347 % ||T1||/||T2|| : 9.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.701165 | | 1 1 | 2 2 | 30 | | -0.263819 | | 1 1 | 3 2 | 31 | | -0.559257 | | 1 1 | 4 2 | 32 | | -0.214058 | | 1 1 | 7 2 | 35 | | -0.227834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034687 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023828 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.023047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4552 % Double Excitation Contribution (+/-): 0.2945 % / 3.2503 % ||T1||/||T2|| : 5.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.838185 | | 1 1 | 3 2 | 31 | | -0.293894 | | 1 1 | 4 2 | 32 | | 0.313772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.089422 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.087644 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046713 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1254 % Double Excitation Contribution (+/-): 0.2873 % / 3.5873 % ||T1||/||T2|| : 4.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.656975 | | 1 1 | 3 2 | 31 | | 0.645848 | | 1 1 | 4 2 | 32 | | 0.211524 | | 1 1 | 7 2 | 35 | | 0.243228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.041958 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.125720 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.045485 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.041406 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.059324 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.042113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039368 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= 0.244312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104153 2.834160 2 0.193078 5.253913 3 0.244304 6.647854 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.770770385615293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8339 % Double Excitation Contribution (+/-): 0.2314 % / 0.9347 % ||T1||/||T2|| : 9.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.701172 | | 1 1 | 2 2 | 30 | | -0.263812 | | 1 1 | 3 2 | 31 | | -0.559255 | | 1 1 | 4 2 | 32 | | -0.214053 | | 1 1 | 7 2 | 35 | | -0.227832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034687 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023828 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.023047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4552 % Double Excitation Contribution (+/-): 0.2945 % / 3.2503 % ||T1||/||T2|| : 5.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.838188 | | 1 1 | 3 2 | 31 | | -0.293887 | | 1 1 | 4 2 | 32 | | 0.313775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.089422 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.087644 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046714 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1254 % Double Excitation Contribution (+/-): 0.2873 % / 3.5873 % ||T1||/||T2|| : 4.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.656966 | | 1 1 | 3 2 | 31 | | 0.645855 | | 1 1 | 4 2 | 32 | | 0.211526 | | 1 1 | 7 2 | 35 | | 0.243231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.041957 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.125720 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.045484 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.041406 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.059324 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.042113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039368 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= 0.193078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104103 2.832776 2 0.193108 5.254728 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.821966795717330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8422 % Double Excitation Contribution (+/-): 0.2296 % / 0.9282 % ||T1||/||T2|| : 9.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.701275 | | 1 1 | 2 2 | 30 | | -0.263775 | | 1 1 | 3 2 | 31 | | -0.559287 | | 1 1 | 4 2 | 32 | | -0.213993 | | 1 1 | 7 2 | 35 | | -0.227784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034477 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023785 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.022916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5132 % Double Excitation Contribution (+/-): 0.2907 % / 3.1961 % ||T1||/||T2|| : 5.2611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.838386 | | 1 1 | 3 2 | 31 | | -0.294128 | | 1 1 | 4 2 | 32 | | 0.313814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.088366 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.086713 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046444 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037346 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104013 2.830340 Converged root to diff. 0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.911061436148941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8552 % Double Excitation Contribution (+/-): 0.2268 % / 0.9179 % ||T1||/||T2|| : 9.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.701417 | | 1 1 | 2 2 | 30 | | -0.263711 | | 1 1 | 3 2 | 31 | | -0.559361 | | 1 1 | 4 2 | 32 | | -0.213882 | | 1 1 | 7 2 | 35 | | -0.227725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034139 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023716 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.022706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.335261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924402216 5.2365648064 2 0.2791625158 7.5963984740 3 0.3334291973 9.0730699933 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.822634298685557 @@ 2 2 -105.735912004464282 @@ 2 3 -105.681645322993020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4011 % Double Excitation Contribution : 13.5989 % ||T1||/||T2|| : 2.5206 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 | 16 | | 0.799875 | | 2 1 | 2 2 | 17 | | -0.455287 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.163060 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.090612 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.152378 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.105324 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.087557 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.092124 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.088088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.185904 Printed all double excitations greater than 0.073753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5048 % Double Excitation Contribution : 13.4952 % ||T1||/||T2|| : 2.5318 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 | 16 | | 0.458240 | | 2 1 | 2 2 | 17 | | 0.770252 | | 2 1 | 4 2 | 19 | | -0.217177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.093108 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.083884 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.153881 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.081450 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.150627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.186016 Printed all double excitations greater than 0.073472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3880 % Double Excitation Contribution : 12.6120 % ||T1||/||T2|| : 2.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.919530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186963 Printed all double excitations greater than 0.071027 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= 0.333429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192447 5.236746 2 0.279168 7.596558 3 0.333433 9.073187 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.681641033098629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4012 % Double Excitation Contribution : 13.5988 % ||T1||/||T2|| : 2.5206 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 | 16 | | 0.799873 | | 2 1 | 2 2 | 17 | | -0.455291 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.163060 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.090612 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.152377 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.105323 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.087557 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.092124 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.088089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.185904 Printed all double excitations greater than 0.073753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5048 % Double Excitation Contribution : 13.4952 % ||T1||/||T2|| : 2.5318 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 | 16 | | 0.458243 | | 2 1 | 2 2 | 17 | | 0.770252 | | 2 1 | 4 2 | 19 | | -0.217176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.093109 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.083885 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.153881 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.081450 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.150626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.186016 Printed all double excitations greater than 0.073472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3879 % Double Excitation Contribution : 12.6121 % ||T1||/||T2|| : 2.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.919531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186963 Printed all double excitations greater than 0.071027 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= 0.279168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192536 5.239164 2 0.279252 7.598821 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.735822964521432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6248 % Double Excitation Contribution : 13.3752 % ||T1||/||T2|| : 2.5449 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 | 16 | | 0.800988 | | 2 1 | 2 2 | 17 | | -0.455754 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.161093 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.089606 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.150735 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.104664 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.086871 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.091264 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.087397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.186145 Printed all double excitations greater than 0.073144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7140 % Double Excitation Contribution : 13.2860 % ||T1||/||T2|| : 2.5547 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 | 16 | | 0.458869 | | 2 1 | 2 2 | 17 | | 0.771172 | | 2 1 | 4 2 | 19 | | -0.217331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.092761 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087470 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.091800 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.082750 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.152346 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.080672 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.149407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.186241 Printed all double excitations greater than 0.072900 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192671 5.242856 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192671 5.242846 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.822403479766081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9389 % Double Excitation Contribution : 13.0611 % ||T1||/||T2|| : 2.5800 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 | 16 | | 0.802592 | | 2 1 | 2 2 | 17 | | -0.456318 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.158367 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.088207 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.148418 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.103729 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.085869 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.090031 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.086368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.186482 Printed all double excitations greater than 0.072280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.332062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903711645 5.1802628986 2 0.2764748816 7.5232642277 3 0.3312780848 9.0145352458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.824703355786767 @@ 2 2 -105.738599638646349 @@ 2 3 -105.683796435448627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1472 % Double Excitation Contribution (+/-): 0.2789 % / 3.5739 % ||T1||/||T2|| : 4.9955 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 | 16 | | 0.828667 | | 2 1 | 2 2 | 17 | | -0.499730 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.083043 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.046071 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.077708 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.054466 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.044912 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.046596 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.045066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1811 % Double Excitation Contribution (+/-): 0.2832 % / 3.5358 % ||T1||/||T2|| : 5.0185 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 | 16 | | 0.504019 | | 2 1 | 2 2 | 17 | | 0.794861 | | 2 1 | 4 2 | 19 | | -0.247364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048323 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052652 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.048492 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.075983 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.041338 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.071637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4226 % Double Excitation Contribution (+/-): 0.2709 % / 3.3065 % ||T1||/||T2|| : 5.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.965407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037828 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= 0.331278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190366 5.180125 2 0.276470 7.523131 3 0.331274 9.014417 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.683800777139425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1472 % Double Excitation Contribution (+/-): 0.2789 % / 3.5739 % ||T1||/||T2|| : 4.9955 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 | 16 | | 0.828671 | | 2 1 | 2 2 | 17 | | -0.499723 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.083044 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.046071 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.077708 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.054467 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.044912 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.046595 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.045065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1811 % Double Excitation Contribution (+/-): 0.2832 % / 3.5358 % ||T1||/||T2|| : 5.0185 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 | 16 | | 0.504010 | | 2 1 | 2 2 | 17 | | 0.794865 | | 2 1 | 4 2 | 19 | | -0.247366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048324 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052651 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.048491 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.075983 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.041338 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.071637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4226 % Double Excitation Contribution (+/-): 0.2709 % / 3.3065 % ||T1||/||T2|| : 5.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.965407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037828 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= 0.276470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190428 5.181822 2 0.276534 7.524885 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.738540061680993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2203 % Double Excitation Contribution (+/-): 0.2748 % / 3.5049 % ||T1||/||T2|| : 5.0455 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 | 16 | | 0.828905 | | 2 1 | 2 2 | 17 | | -0.500032 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.081891 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.045472 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.076760 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.054076 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.044509 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.046027 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.044615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2485 % Double Excitation Contribution (+/-): 0.2788 % / 3.4727 % ||T1||/||T2|| : 5.0652 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 | 16 | | 0.504513 | | 2 1 | 2 2 | 17 | | 0.794949 | | 2 1 | 4 2 | 19 | | -0.247380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048024 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042404 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.051917 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.047898 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.075119 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.040899 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.070884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038737 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190524 5.184427 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.824550319048825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3225 % Double Excitation Contribution (+/-): 0.2690 % / 3.4085 % ||T1||/||T2|| : 5.1178 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 | 16 | | 0.829309 | | 2 1 | 2 2 | 17 | | -0.500326 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.080297 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.044644 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.075431 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.053520 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.043926 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.045214 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.043955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.335261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924402216 5.2365648064 2 0.2791625158 7.5963984740 3 0.3334291973 9.0730699933 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.822634298685557 @@ 3 2 -105.735912004464296 @@ 3 3 -105.681645322993035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4011 % Double Excitation Contribution : 13.5989 % ||T1||/||T2|| : 2.5206 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 | 16 | | 0.799875 | | 3 1 | 2 2 | 17 | | -0.455287 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.163060 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.090612 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.152378 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.105324 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.087557 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.092124 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.088088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.185904 Printed all double excitations greater than 0.073753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5048 % Double Excitation Contribution : 13.4952 % ||T1||/||T2|| : 2.5318 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 | 16 | | 0.458240 | | 3 1 | 2 2 | 17 | | 0.770252 | | 3 1 | 4 2 | 19 | | -0.217177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.093108 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.083884 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.153881 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.081450 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.150627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.186016 Printed all double excitations greater than 0.073472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3880 % Double Excitation Contribution : 12.6120 % ||T1||/||T2|| : 2.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.919530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186963 Printed all double excitations greater than 0.071027 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= 0.333429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192447 5.236746 2 0.279168 7.596558 3 0.333433 9.073187 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.681641033098643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4012 % Double Excitation Contribution : 13.5988 % ||T1||/||T2|| : 2.5206 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 | 16 | | 0.799873 | | 3 1 | 2 2 | 17 | | -0.455291 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.163060 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.090612 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.152377 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.105323 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.087557 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.092124 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.088089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.185904 Printed all double excitations greater than 0.073753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5048 % Double Excitation Contribution : 13.4952 % ||T1||/||T2|| : 2.5318 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 | 16 | | 0.458243 | | 3 1 | 2 2 | 17 | | 0.770252 | | 3 1 | 4 2 | 19 | | -0.217176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.093109 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.083885 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.153881 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.081450 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.150626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.186016 Printed all double excitations greater than 0.073472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3879 % Double Excitation Contribution : 12.6121 % ||T1||/||T2|| : 2.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.919531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.186963 Printed all double excitations greater than 0.071027 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= 0.279168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192536 5.239164 2 0.279252 7.598821 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.735822964521461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6248 % Double Excitation Contribution : 13.3752 % ||T1||/||T2|| : 2.5449 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 | 16 | | 0.800988 | | 3 1 | 2 2 | 17 | | -0.455754 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.161093 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.089606 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.150735 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.104664 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.086871 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.091264 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.087397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.186145 Printed all double excitations greater than 0.073144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7140 % Double Excitation Contribution : 13.2860 % ||T1||/||T2|| : 2.5547 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 | 16 | | 0.458869 | | 3 1 | 2 2 | 17 | | 0.771172 | | 3 1 | 4 2 | 19 | | -0.217331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.092761 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087470 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.091800 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.082750 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.152346 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.080672 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.149407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.186241 Printed all double excitations greater than 0.072900 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192671 5.242856 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192671 5.242846 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.822403479766081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9389 % Double Excitation Contribution : 13.0611 % ||T1||/||T2|| : 2.5800 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 | 16 | | 0.802592 | | 3 1 | 2 2 | 17 | | -0.456318 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.158367 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.088207 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.148418 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.103729 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.085869 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.090031 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.086368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.186482 Printed all double excitations greater than 0.072280 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.332062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903711645 5.1802628986 2 0.2764748816 7.5232642277 3 0.3312780848 9.0145352458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.824703355786767 @@ 3 2 -105.738599638646363 @@ 3 3 -105.683796435448627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1472 % Double Excitation Contribution (+/-): 0.2789 % / 3.5739 % ||T1||/||T2|| : 4.9955 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 | 16 | | 0.828667 | | 3 1 | 2 2 | 17 | | -0.499730 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.083043 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.046071 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.077708 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.054466 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.044912 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.046596 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.045066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1811 % Double Excitation Contribution (+/-): 0.2832 % / 3.5358 % ||T1||/||T2|| : 5.0185 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 | 16 | | 0.504019 | | 3 1 | 2 2 | 17 | | 0.794861 | | 3 1 | 4 2 | 19 | | -0.247364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048323 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052652 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.048492 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.075983 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.041338 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.071637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4226 % Double Excitation Contribution (+/-): 0.2709 % / 3.3065 % ||T1||/||T2|| : 5.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.965407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037828 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= 0.331278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190366 5.180125 2 0.276470 7.523131 3 0.331274 9.014417 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.683800777139425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1472 % Double Excitation Contribution (+/-): 0.2789 % / 3.5739 % ||T1||/||T2|| : 4.9955 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 | 16 | | 0.828671 | | 3 1 | 2 2 | 17 | | -0.499723 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.083044 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.046071 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.077708 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.054467 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.044912 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.046595 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.045065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1811 % Double Excitation Contribution (+/-): 0.2832 % / 3.5358 % ||T1||/||T2|| : 5.0185 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 | 16 | | 0.504010 | | 3 1 | 2 2 | 17 | | 0.794865 | | 3 1 | 4 2 | 19 | | -0.247366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048324 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052651 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.048491 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.075983 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.041338 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.071637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4226 % Double Excitation Contribution (+/-): 0.2709 % / 3.3065 % ||T1||/||T2|| : 5.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.965407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037828 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= 0.276470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190428 5.181822 2 0.276534 7.524885 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.738540061681022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2203 % Double Excitation Contribution (+/-): 0.2748 % / 3.5049 % ||T1||/||T2|| : 5.0455 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 | 16 | | 0.828905 | | 3 1 | 2 2 | 17 | | -0.500032 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.081891 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.045472 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.076760 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.054076 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.044509 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.046027 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.044615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2485 % Double Excitation Contribution (+/-): 0.2788 % / 3.4727 % ||T1||/||T2|| : 5.0652 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 | 16 | | 0.504513 | | 3 1 | 2 2 | 17 | | 0.794949 | | 3 1 | 4 2 | 19 | | -0.247380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048024 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042404 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.051917 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.047898 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.075119 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.040899 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.070884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190524 5.184427 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.824550319048825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3225 % Double Excitation Contribution (+/-): 0.2690 % / 3.4085 % ||T1||/||T2|| : 5.1178 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 | 16 | | 0.829309 | | 3 1 | 2 2 | 17 | | -0.500326 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.080297 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.044644 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.075431 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.053520 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.043926 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.045214 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.043955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038354 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.574281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3282514126 8.9321753057 2 0.5559931835 15.1293441351 3 0.5580226985 15.1845700467 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.686823107647498 @@ 4 2 -105.459081336720104 @@ 4 3 -105.457051821751094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1689 % Double Excitation Contribution : 13.8311 % ||T1||/||T2|| : 2.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.922036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.176624 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.119335 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.100882 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.189263 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.104442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.185654 Printed all double excitations greater than 0.074380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2170 % Double Excitation Contribution : 15.7830 % ||T1||/||T2|| : 2.3100 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 | 28 | | 0.560077 | | 2 3 | 2 1 | 29 | | -0.311486 | | 3 2 | 1 1 | 13 | | 0.560077 | | 3 2 | 2 1 | 14 | | -0.311486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.129286 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.119452 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.129286 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.119452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.183540 Printed all double excitations greater than 0.079456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3759 % Double Excitation Contribution : 15.6241 % ||T1||/||T2|| : 2.3239 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 | 28 | | 0.564658 | | 2 3 | 2 1 | 29 | | -0.305431 | | 3 2 | 1 1 | 13 | | -0.564658 | | 3 2 | 2 1 | 14 | | 0.305431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.130508 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.120599 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.130508 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.120599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.183713 Printed all double excitations greater than 0.079055 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= 0.558023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328280 8.932959 2 0.556298 15.137647 3 0.558329 15.192916 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= 0.558329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328279 8.932926 2 0.556295 15.137570 3 0.558327 15.192838 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.456747961921366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2483 % Double Excitation Contribution : 13.7517 % ||T1||/||T2|| : 2.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.922464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.176001 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.119088 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.100605 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.188497 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.104060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.185740 Printed all double excitations greater than 0.074167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4275 % Double Excitation Contribution : 15.5725 % ||T1||/||T2|| : 2.3284 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 | 28 | | 0.560620 | | 2 3 | 2 1 | 29 | | -0.312068 | | 3 2 | 1 1 | 13 | | 0.560620 | | 3 2 | 2 1 | 14 | | -0.312068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.127790 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.118245 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.127790 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.118245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.183769 Printed all double excitations greater than 0.078924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5894 % Double Excitation Contribution : 15.4106 % ||T1||/||T2|| : 2.3429 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 | 28 | | 0.565213 | | 2 3 | 2 1 | 29 | | -0.306021 | | 3 2 | 1 1 | 13 | | -0.565213 | | 3 2 | 2 1 | 14 | | 0.306021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.128998 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.119380 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.128998 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.119380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.183945 Printed all double excitations greater than 0.078513 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= 0.556295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328287 8.933145 2 0.556325 15.138378 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.458749339443941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2483 % Double Excitation Contribution : 13.7517 % ||T1||/||T2|| : 2.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.922464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.176001 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.119088 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.100605 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.188497 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.104060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.185740 Printed all double excitations greater than 0.074166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4495 % Double Excitation Contribution : 15.5505 % ||T1||/||T2|| : 2.3304 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 | 28 | | 0.560670 | | 2 3 | 2 1 | 29 | | -0.312145 | | 3 2 | 1 1 | 13 | | 0.560670 | | 3 2 | 2 1 | 14 | | -0.312145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.127623 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.118117 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.127623 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.118117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.183793 Printed all double excitations greater than 0.078868 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328617 8.942119 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328616 8.942097 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.686458482037338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1815 % Double Excitation Contribution : 12.8185 % ||T1||/||T2|| : 2.6079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.927434 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.168589 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.116069 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.097430 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.073955 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.179330 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.099405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.186742 Printed all double excitations greater than 0.071606 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.574100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3287548328 8.9458740663 2 0.5538292030 15.0704592293 3 0.5576017916 15.1731165887 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.686319687442960 @@ 4 2 -105.461245317255802 @@ 4 3 -105.457472728597921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8731 % Double Excitation Contribution (+/-): 0.3122 % / 3.8147 % ||T1||/||T2|| : 4.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.972722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.092885 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.062878 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.053307 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.099463 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.054749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6913 % Double Excitation Contribution (+/-): 3.0789 % / 4.2298 % ||T1||/||T2|| : 3.5612 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 | 28 | | -0.576862 | | 2 3 | 2 1 | 29 | | 0.339717 | | 3 2 | 1 1 | 13 | | -0.576862 | | 3 2 | 2 1 | 14 | | 0.339717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.064241 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.066724 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.057697 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.061662 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.064241 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.066724 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.057697 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.061662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4814 % Double Excitation Contribution (+/-): 3.1654 % / 4.3532 % ||T1||/||T2|| : 3.5072 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 | 28 | | -0.589883 | | 2 3 | 2 1 | 29 | | 0.321658 | | 3 2 | 1 1 | 13 | | 0.589883 | | 3 2 | 2 1 | 14 | | -0.321658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.066056 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.068408 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.059314 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.063172 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.066056 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.068408 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.059314 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.063172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054840 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= 0.557602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328776 8.946439 2 0.554122 15.078439 3 0.557909 15.181483 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= 0.557909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328778 8.946500 2 0.554126 15.078538 3 0.557913 15.181582 Converged root to diff. -0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.457161629635891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8999 % Double Excitation Contribution (+/-): 0.3103 % / 3.7898 % ||T1||/||T2|| : 4.8363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.972859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.092538 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.062725 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.053180 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.099003 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.054506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8225 % Double Excitation Contribution (+/-): 3.0093 % / 4.1682 % ||T1||/||T2|| : 3.5962 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 | 28 | | -0.577050 | | 2 3 | 2 1 | 29 | | 0.340197 | | 3 2 | 1 1 | 13 | | -0.577050 | | 3 2 | 2 1 | 14 | | 0.340197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.063275 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.065925 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.056919 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.061007 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.063275 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.065925 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.056919 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.061007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192689 Printed all double excitations greater than 0.053582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6157 % Double Excitation Contribution (+/-): 3.0937 % / 4.2906 % ||T1||/||T2|| : 3.5415 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 | 28 | | -0.590130 | | 2 3 | 2 1 | 29 | | 0.322111 | | 3 2 | 1 1 | 13 | | 0.590130 | | 3 2 | 2 1 | 14 | | -0.322111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.065066 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.067591 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.058517 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.062502 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.065066 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.067591 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.058517 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.062502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.054348 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= 0.554126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328790 8.946830 2 0.554179 15.079985 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.460895250639496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9052 % Double Excitation Contribution (+/-): 0.3100 % / 3.7848 % ||T1||/||T2|| : 4.8396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.972888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.092466 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.062696 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.053146 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.098919 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.054464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8481 % Double Excitation Contribution (+/-): 2.9969 % / 4.1550 % ||T1||/||T2|| : 3.6031 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 | 28 | | -0.577112 | | 2 3 | 2 1 | 29 | | 0.340272 | | 3 2 | 1 1 | 13 | | -0.577112 | | 3 2 | 2 1 | 14 | | 0.340272 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.063077 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.065748 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.056776 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.060866 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.063077 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.065748 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.056776 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.060866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053486 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329075 8.954585 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329077 8.954632 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.685997848905799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2164 % Double Excitation Contribution (+/-): 0.2906 % / 3.4930 % ||T1||/||T2|| : 5.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.974445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.088091 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.060925 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.051306 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.093578 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.051714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038903 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.7344782808 Total MP2 energy: -106.0075823919 Total CC2 energy: -106.0139387366 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1435707 | 3.90676 | 31510.129 | 90.66 | | ^1A1 | 2 | 0.1823827 | 4.96289 | 40028.370 | 90.56 | | ^1A1 | 3 | 0.2358451 | 6.41767 | 51762.022 | 91.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1013764 | 2.75859 | 22249.546 | 98.95 | | ^3A1 | 2 | 0.1801068 | 4.90096 | 39528.883 | 97.26 | | ^3A1 | 3 | 0.2266575 | 6.16766 | 49745.572 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1774062 | 4.82747 | 38936.150 | 89.46 | | ^1B1 | 2 | 0.2634991 | 7.17018 | 57831.376 | 89.44 | | ^1B1 | 3 | 0.3222499 | 8.76887 | 70725.672 | 90.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1773482 | 4.82589 | 38923.440 | 97.09 | | ^3B1 | 2 | 0.2618380 | 7.12497 | 57466.801 | 97.06 | | ^3B1 | 3 | 0.3219780 | 8.76147 | 70666.000 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1774062 | 4.82747 | 38936.150 | 89.46 | | ^1B2 | 2 | 0.2634991 | 7.17018 | 57831.376 | 89.44 | | ^1B2 | 3 | 0.3222499 | 8.76887 | 70725.672 | 90.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1773482 | 4.82589 | 38923.440 | 97.09 | | ^3B2 | 2 | 0.2618380 | 7.12497 | 57466.801 | 97.06 | | ^3B2 | 3 | 0.3219780 | 8.76147 | 70666.000 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3160367 | 8.59980 | 69362.032 | 90.51 | | ^1A2 | 2 | 0.5204587 | 14.16240 | 114227.486 | 88.98 | | ^1A2 | 3 | 0.5217693 | 14.19807 | 114515.127 | 89.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3179931 | 8.65303 | 69791.408 | 97.26 | | ^3A2 | 2 | 0.5193987 | 14.13356 | 113994.827 | 95.26 | | ^3A2 | 3 | 0.5219181 | 14.20211 | 114547.781 | 95.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8703680249 2 ^1A1 -105.8315560620 3 ^1A1 -105.7780936110 1 ^3A1 -105.9125623465 2 ^3A1 -105.8338318919 3 ^3A1 -105.7872812298 1 ^1B1 -105.8365325809 2 ^1B1 -105.7504395979 3 ^1B1 -105.6916888631 1 ^3B1 -105.8365904942 2 ^3B1 -105.7521007240 3 ^3B1 -105.6919607486 1 ^1B2 -105.8365325809 2 ^1B2 -105.7504395979 3 ^1B2 -105.6916888631 1 ^3B2 -105.8365904942 2 ^3B2 -105.7521007240 3 ^3B2 -105.6919607486 1 ^1A2 -105.6979020607 2 ^1A2 -105.4934800086 3 ^1A2 -105.4921694213 1 ^3A2 -105.6959456793 2 ^3A2 -105.4945400809 3 ^3A2 -105.4920206383 Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0139387366 Total CCSD energy: -106.0051926315 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1508811 | 4.10568 | 33114.565 | 90.51 | | ^1A1 | 2 | 0.2006106 | 5.45889 | 44028.928 | 92.65 | | ^1A1 | 3 | 0.2537073 | 6.90373 | 55682.309 | 93.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1000812 | 2.72335 | 21965.285 | 99.13 | | ^3A1 | 2 | 0.1933019 | 5.26001 | 42424.862 | 97.99 | | ^3A1 | 3 | 0.2455342 | 6.68133 | 53888.533 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1945154 | 5.29303 | 42691.191 | 92.08 | | ^1B1 | 2 | 0.2812072 | 7.65204 | 61717.837 | 92.01 | | ^1B1 | 3 | 0.3352607 | 9.12291 | 73581.210 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1913181 | 5.20603 | 41989.472 | 97.88 | | ^3B1 | 2 | 0.2775027 | 7.55123 | 60904.813 | 97.86 | | ^3B1 | 3 | 0.3320622 | 9.03587 | 72879.239 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1945154 | 5.29303 | 42691.191 | 92.08 | | ^1B2 | 2 | 0.2812072 | 7.65204 | 61717.837 | 92.01 | | ^1B2 | 3 | 0.3352607 | 9.12291 | 73581.210 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1913181 | 5.20603 | 41989.472 | 97.88 | | ^3B2 | 2 | 0.2775027 | 7.55123 | 60904.813 | 97.86 | | ^3B2 | 3 | 0.3320622 | 9.03587 | 72879.239 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3302380 | 8.98623 | 72478.856 | 92.32 | | ^1A2 | 2 | 0.5722744 | 15.57238 | 125599.705 | 93.97 | | ^1A2 | 3 | 0.5742809 | 15.62698 | 126040.097 | 94.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3301806 | 8.98467 | 72466.273 | 97.84 | | ^3A2 | 2 | 0.5693497 | 15.49279 | 124957.818 | 97.84 | | ^3A2 | 3 | 0.5740999 | 15.62205 | 126000.370 | 97.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8543115701 2 ^1A1 -105.8045820743 3 ^1A1 -105.7514853626 1 ^3A1 -105.9051114265 2 ^3A1 -105.8118907353 3 ^3A1 -105.7596584081 1 ^1B1 -105.8106772496 2 ^1B1 -105.7239854725 3 ^1B1 -105.6699319683 1 ^3B1 -105.8138745181 2 ^3B1 -105.7276898824 3 ^3B1 -105.6731303835 1 ^1B2 -105.8106772496 2 ^1B2 -105.7239854725 3 ^1B2 -105.6699319683 1 ^3B2 -105.8138745181 2 ^3B2 -105.7276898824 3 ^3B2 -105.6731303835 1 ^1A2 -105.6749546636 2 ^1A2 -105.4329182608 3 ^1A2 -105.4309116897 1 ^3A2 -105.6750119928 2 ^3A2 -105.4358429163 3 ^3A2 -105.4310926970 Total SCF energy: -105.7344782808 Total RSTAR energy: -106.0051926315 Total CC3 energy: -106.0150745202 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1458330 | 3.96832 | 32006.649 | 85.08 | | ^1A1 | 2 | 0.1982005 | 5.39331 | 43499.984 | 87.89 | | ^1A1 | 3 | 0.2517147 | 6.84951 | 55244.990 | 89.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1040131 | 2.83034 | 22828.233 | 98.86 | | ^3A1 | 2 | 0.1931077 | 5.25473 | 42382.246 | 96.51 | | ^3A1 | 3 | 0.2443041 | 6.64785 | 53618.559 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1926710 | 5.24285 | 42286.405 | 86.94 | | ^1B1 | 2 | 0.2792516 | 7.59882 | 61288.632 | 86.71 | | ^1B1 | 3 | 0.3334335 | 9.07319 | 73180.191 | 87.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1905242 | 5.18443 | 41815.228 | 96.32 | | ^3B1 | 2 | 0.2765345 | 7.52489 | 60692.298 | 96.25 | | ^3B1 | 3 | 0.3312737 | 9.01442 | 72706.182 | 96.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1926710 | 5.24285 | 42286.405 | 86.94 | | ^1B2 | 2 | 0.2792516 | 7.59882 | 61288.632 | 86.71 | | ^1B2 | 3 | 0.3334335 | 9.07319 | 73180.191 | 87.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1905242 | 5.18443 | 41815.228 | 96.32 | | ^3B2 | 2 | 0.2765345 | 7.52489 | 60692.298 | 96.25 | | ^3B2 | 3 | 0.3312737 | 9.01442 | 72706.182 | 96.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3286160 | 8.94210 | 72122.883 | 87.18 | | ^1A2 | 2 | 0.5563252 | 15.13838 | 122099.263 | 84.45 | | ^1A2 | 3 | 0.5583266 | 15.19284 | 122538.514 | 84.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3290767 | 8.95463 | 72223.980 | 96.22 | | ^3A2 | 2 | 0.5541793 | 15.07999 | 121628.290 | 92.85 | | ^3A2 | 3 | 0.5579129 | 15.18158 | 122447.725 | 92.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8692414956 2 ^1A1 -105.8168740091 3 ^1A1 -105.7633598213 1 ^3A1 -105.9110614361 2 ^3A1 -105.8219667957 3 ^3A1 -105.7707703856 1 ^1B1 -105.8224034798 2 ^1B1 -105.7358229645 3 ^1B1 -105.6816410331 1 ^3B1 -105.8245503190 2 ^3B1 -105.7385400617 3 ^3B1 -105.6838007771 1 ^1B2 -105.8224034798 2 ^1B2 -105.7358229645 3 ^1B2 -105.6816410331 1 ^3B2 -105.8245503190 2 ^3B2 -105.7385400617 3 ^3B2 -105.6838007771 1 ^1A2 -105.6864584820 2 ^1A2 -105.4587493394 3 ^1A2 -105.4567479619 1 ^3A2 -105.6859978489 2 ^3A2 -105.4608952506 3 ^3A2 -105.4571616296 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6524.099 829.027 Date and time (Linux) : Wed Oct 9 17:21:28 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 48 minutes 46 seconds Total wall time used in DALTON: 13 minutes 49 seconds Date and time (Linux) : Wed Oct 9 17:21:28 2019 Host name : nazare087.cluster