************************************************************************ *************** 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 17:08:03 2019 Host name : nazare079.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 1.500 ******************************************************************* *********** 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 0.40454534 Isotope 1 3 : 0.00000000 0.00000000 -1.09545466 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 -1.0954546611 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.228329 0.000000 1.000000 0.000000 IC 3.228329 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 156545.06 MHz ( 5.221781 cm-1) @ Nuclear repulsion energy : 18.000000000000 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 0.35454407 0.90116107 3.00594978 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 1.06 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.25 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 -26.385978 -2.930256 -1.359953 -0.528216 -0.179379 -0.105418 Huckel EWMO eigenvalues for symmetry : 2 -0.745388 -0.114612 Huckel EWMO eigenvalues for symmetry : 3 -0.745388 -0.114612 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:08:04 2019 Host name : nazare079.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 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -105.556706175 3.15D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.933629 @ MULPOP Li 0.71; F -0.71; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.949300807 7.64D-01 -3.93D-01 4 1 1 0 Virial theorem: -V/T = 1.965496 @ MULPOP Li 0.23; F -0.23; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.003259262 3.36D-01 -5.40D-02 4 1 1 0 Virial theorem: -V/T = 1.959138 @ MULPOP Li 0.16; F -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.017348083 1.56D-01 -1.41D-02 4 1 1 0 Virial theorem: -V/T = 1.965491 @ MULPOP Li 0.08; F -0.08; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.022384954 6.18D-02 -5.04D-03 4 1 1 0 Virial theorem: -V/T = 1.965005 @ MULPOP Li 0.07; F -0.07; ----------------------------------------------------------------------------- @ 6 -106.023786935 1.68D-02 -1.40D-03 4 1 1 0 Virial theorem: -V/T = 1.965421 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 7 -106.023850713 3.49D-03 -6.38D-05 4 1 1 0 Virial theorem: -V/T = 1.965330 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 8 -106.023853373 1.37D-03 -2.66D-06 4 1 1 0 Virial theorem: -V/T = 1.965378 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 9 -106.023853597 1.60D-04 -2.24D-07 4 1 1 0 Virial theorem: -V/T = 1.965362 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 10 -106.023853602 3.17D-05 -4.87D-09 4 1 1 0 Virial theorem: -V/T = 1.965364 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 11 -106.023853602 5.96D-06 -1.28D-10 4 1 1 0 Virial theorem: -V/T = 1.965363 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 12 -106.023853602 1.15D-06 -4.15D-12 4 1 1 0 Virial theorem: -V/T = 1.965363 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 13 -106.023853602 3.64D-07 -1.42D-13 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -106.023853602092 3.64D-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 -26.19397337 -2.72047757 -1.34141493 -0.39039292 0.02536164 0.05502535 0.13216270 0.19793132 0.24272227 0.28175976 0.40545153 0.58331726 0.75366980 0.75393486 0.77806858 0.95331178 1.04492965 1.48221701 1.62975534 2.38109631 2.55937497 3.10702258 3.94825506 5.61658617 2 B1 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097 0.76335065 0.78556070 0.83492333 1.18471207 1.71314509 3.00608639 4.56682103 7.34165717 7.39655523 9.22270485 9.61072738 3 B2 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097 0.76335065 0.78556070 0.83492333 1.18471207 1.71314509 3.00608639 4.56682103 7.34165717 7.39655523 9.22270485 9.61072738 4 A2 0.24272227 0.75393486 0.77806858 2.55937497 7.31189627 9.08104032 E(LUMO) : 0.02536164 au (symmetry 1) - E(HOMO) : -0.39039292 au (symmetry 1) ------------------------------------------ gap : 0.41575456 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.596 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.023853602092 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -124.023853602092 @ Final gradient norm: 0.000000363767 Date and time (Linux) : Wed Oct 9 17:08:04 2019 Host name : nazare079.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 -0.0014 -1.0460 0.1611 0.1014 0.0622 -0.0611 -0.1447 2 Li :s -0.0073 -0.9535 -1.3791 2.6267 -0.1579 -0.1412 -1.6958 3 Li :s -0.0015 0.3772 0.5616 -1.2479 0.1533 0.0673 1.0523 4 Li :s 0.0033 0.4892 0.7135 -1.3604 -1.5242 1.3270 3.0970 5 Li :pz -0.0030 -0.2647 -0.5692 2.6006 -0.6007 0.9897 1.3273 6 Li :pz 0.0019 0.1459 0.2912 -1.4257 0.2388 -1.1595 0.4253 7 Li :pz 0.0011 0.0995 0.2198 -0.9907 0.8271 0.7978 -1.1535 8 Li :dxx 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150 9 Li :dyy 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150 10 Li :dzz 0.0004 -0.0068 -0.0017 0.0781 0.0219 0.0146 -0.1336 11 Li :dxx 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039 12 Li :dyy 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039 13 Li :dzz 0.0006 0.0228 0.0262 -0.1011 0.1878 -0.2168 -0.5564 14 Li :fxxz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482 15 Li :fyyz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482 16 Li :fzzz -0.0001 -0.0026 0.0032 -0.0156 0.0258 0.0170 -0.0895 17 F :s -0.9939 0.0030 -0.0097 0.0322 -0.0024 0.0007 0.0015 18 F :s 0.0186 -0.3512 -0.9631 0.2978 -0.0009 -0.0338 -0.0024 19 F :s -0.0083 0.0101 -0.0029 0.0217 -0.0134 0.0235 0.0244 20 F :s 0.0029 0.1718 0.1016 -0.6212 0.2871 -0.4040 -0.6657 21 F :pz 0.0013 0.2462 -0.1607 -0.9813 0.1160 -0.0965 0.0914 22 F :pz -0.0001 -0.0696 0.0413 0.0235 -0.0141 0.0119 0.0496 23 F :pz -0.0010 -0.0431 0.0447 -0.0802 -0.1095 0.0743 0.4708 27 F :dxx -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225 28 F :dyy -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225 29 F :dzz -0.0030 -0.0126 -0.0164 0.0356 0.0011 0.0063 -0.0021 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1132 0.0000 -0.2637 -0.3271 0.2723 0.0900 -0.0000 2 Li :s 0.8638 0.0000 -1.7920 -0.4849 1.4505 0.8959 -0.0000 3 Li :s 0.2050 -0.0000 2.8585 3.8315 -1.0263 -5.1478 0.0000 4 Li :s -1.6035 -0.0000 2.0233 2.2414 -1.4830 -0.8077 0.0000 5 Li :pz -0.9296 0.0000 2.9665 1.6602 -1.6117 -1.0199 -0.0000 6 Li :pz 2.1603 0.0000 -2.6219 0.2793 2.5316 0.5596 0.0000 7 Li :pz -0.4242 -0.0000 -0.7111 -1.0141 0.1164 0.3657 0.0000 8 Li :dxx -0.0888 0.1357 -0.3112 -0.1578 -0.3947 0.5965 -0.6464 9 Li :dyy -0.0888 -0.1357 -0.3112 -0.1578 -0.3947 0.5965 0.6464 10 Li :dzz -0.0276 0.0000 0.0676 -0.2807 0.0082 0.8983 -0.0000 11 Li :dxx 0.4325 -0.5905 -0.1992 -1.0577 0.4653 0.4167 0.3931 12 Li :dyy 0.4325 0.5905 -0.1992 -1.0577 0.4653 0.4167 -0.3931 13 Li :dzz -0.1099 -0.0000 -1.1886 -1.0072 0.0132 0.7217 0.0000 14 Li :fxxz -0.0939 0.0114 -0.0060 -0.1283 -0.3452 -0.4099 -0.2267 15 Li :fyyz -0.0939 -0.0114 -0.0060 -0.1283 -0.3452 -0.4099 0.2267 16 Li :fzzz -0.1051 -0.0000 0.0165 -0.2731 -0.3242 0.4964 0.0000 17 F :s -0.0066 -0.0000 0.0014 0.0116 0.0154 -0.0184 0.0000 18 F :s -0.1308 0.0000 0.0809 0.0438 0.3314 -0.0209 0.0000 19 F :s -0.0909 -0.0000 -0.0194 0.0717 -0.2455 -0.0903 0.0000 20 F :s 0.5297 0.0000 -0.8371 -1.5066 1.6197 0.8562 -0.0000 21 F :pz -0.0736 -0.0000 0.2369 -0.1176 -0.0614 -0.0736 0.0000 22 F :pz 0.0210 0.0000 0.0525 0.0525 0.0653 0.0476 -0.0000 23 F :pz -0.0099 -0.0000 0.5166 0.9952 0.2243 -2.0039 0.0000 24 F :dxx -0.0072 0.0006 -0.0021 0.0060 -0.0245 -0.0059 -0.0096 25 F :dyy -0.0072 -0.0006 -0.0021 0.0060 -0.0245 -0.0059 0.0096 26 F :dzz -0.0101 -0.0000 0.0017 0.0069 -0.0197 -0.0081 -0.0000 27 F :dxx -0.0695 -0.0118 -0.0037 0.0761 -0.1973 -0.0863 0.0016 28 F :dyy -0.0695 0.0118 -0.0037 0.0761 -0.1973 -0.0863 -0.0016 29 F :dzz -0.0603 -0.0000 -0.0723 -0.0060 -0.1562 -0.0339 0.0000 32 F :fzzz -0.0037 0.0000 0.0078 0.0028 -0.0131 -0.0047 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 -0.0000 2 Li :px 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 0.0000 3 Li :px 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 0.0000 4 Li :dxz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000 5 Li :dxz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000 6 Li :fxxx 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041 7 Li :fxyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124 8 Li :fxzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 -0.0000 9 F :px -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000 10 F :px -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000 11 F :px 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000 13 F :dxz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000 16 F :fxzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000 Orbital 8 9 10 11 1 Li :px 1.5407 9.4963 15.8735 -15.9098 2 Li :px -2.0384 -4.2763 -9.1818 8.3584 3 Li :px -0.2414 -3.8391 -5.8658 6.1038 4 Li :dxz 1.9705 1.4512 3.2193 -2.2538 5 Li :dxz -0.7612 -0.4909 -0.2548 0.3529 6 Li :fxxx 0.2280 -0.3933 -0.0650 0.2596 7 Li :fxyy 0.2280 -0.3933 -0.0650 0.2596 8 Li :fxzz 0.5088 0.0521 0.9963 -0.2612 9 F :px -0.2066 -0.3746 0.0686 -0.5181 10 F :px -0.0101 -0.7382 1.3069 0.3782 11 F :px -1.2897 -0.8320 -6.1348 3.9949 12 F :dxz 0.0041 -0.0192 -0.0272 0.0072 13 F :dxz 0.0667 0.0265 -0.1525 -1.3064 14 F :fxxx 0.0041 0.0498 -0.0751 -0.0392 15 F :fxyy 0.0041 0.0498 -0.0751 -0.0392 16 F :fxzz -0.0050 0.0421 -0.0820 -0.0210 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 0.0000 2 Li :py 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 -0.0000 3 Li :py 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 -0.0000 4 Li :dyz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000 5 Li :dyz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000 6 Li :fxxy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124 7 Li :fyyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041 8 Li :fyzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 0.0000 9 F :py -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000 10 F :py -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000 11 F :py 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000 13 F :dyz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000 16 F :fyzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000 Orbital 8 9 10 11 1 Li :py 1.5407 9.4963 15.8735 -15.9098 2 Li :py -2.0384 -4.2763 -9.1818 8.3584 3 Li :py -0.2414 -3.8391 -5.8658 6.1038 4 Li :dyz 1.9705 1.4512 3.2193 -2.2538 5 Li :dyz -0.7612 -0.4909 -0.2548 0.3529 6 Li :fxxy 0.2280 -0.3933 -0.0650 0.2596 7 Li :fyyy 0.2280 -0.3933 -0.0650 0.2596 8 Li :fyzz 0.5088 0.0521 0.9963 -0.2612 9 F :py -0.2066 -0.3746 0.0686 -0.5181 10 F :py -0.0101 -0.7382 1.3069 0.3782 11 F :py -1.2897 -0.8320 -6.1348 3.9949 12 F :dyz 0.0041 -0.0192 -0.0272 0.0072 13 F :dyz 0.0667 0.0265 -0.1525 -1.3064 14 F :fxxy 0.0041 0.0498 -0.0751 -0.0392 15 F :fyyy 0.0041 0.0498 -0.0751 -0.0392 16 F :fyzz -0.0050 0.0421 -0.0820 -0.0210 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2714 -1.2928 -0.6508 -0.4993 0.0643 -0.1908 2 Li :dxy 1.1809 0.7863 0.4160 0.2211 -0.0425 0.0829 3 Li :fxyz -0.0227 -0.4533 0.8987 -0.3058 -0.0175 -0.1203 4 F :dxy -0.0012 -0.0191 0.0084 -0.0031 -0.0325 -1.1775 5 F :dxy 0.0235 0.0032 -0.0284 1.1079 0.0231 0.6788 6 F :fxyz -0.0014 0.0022 0.0014 -0.0154 1.0006 -0.0326 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 17:08:04 2019 Host name : nazare079.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 -26.1940 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.7205 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 : -106.2901649155680985 Iter. 1: Coupled cluster CC2 energy : -106.2899064244821687 Iter. 2: Coupled cluster CC2 energy : -106.2937809899058834 Iter. 3: Coupled cluster CC2 energy : -106.2955803816639815 Iter. 4: Coupled cluster CC2 energy : -106.2958189190474627 Iter. 5: Coupled cluster CC2 energy : -106.2958155672179998 Iter. 6: Coupled cluster CC2 energy : -106.2959424934212080 Iter. 7: Coupled cluster CC2 energy : -106.2959596273088749 Iter. 8: Coupled cluster CC2 energy : -106.2959531776957220 Iter. 9: Coupled cluster CC2 energy : -106.2959533635033296 Iter. 10: Coupled cluster CC2 energy : -106.2959529914321308 Iter. 11: Coupled cluster CC2 energy : -106.2959528319807134 Iter. 12: Coupled cluster CC2 energy : -106.2959528402995915 CC2 energy converged to within 0.10D-07 is -106.295952840300 Final 2-norm of the CC vector function: 5.40478126D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0238536021 Total MP2 energy: -106.2901649156 Total CC2 energy: -106.2959528403 +--------------------------------------------+ ! 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 0.1502479884 4.0884557380 2 0.2137406572 5.8161791432 3 0.2629632127 7.1555930138 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.145704851939811 @@ 1 2 -106.082212183143383 @@ 1 3 -106.032989627600543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1403 % Double Excitation Contribution : 8.8597 % ||T1||/||T2|| : 3.2073 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 | | 0.798895 | | 1 1 | 2 2 | 30 | | -0.214964 | | 1 1 | 3 2 | 31 | | 0.425066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.108982 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.081476 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.136390 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.076000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.190935 Printed all double excitations greater than 0.059531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5618 % Double Excitation Contribution : 8.4382 % ||T1||/||T2|| : 3.2941 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 | | 0.867168 | | 1 1 | 3 2 | 31 | | 0.237346 | | 1 1 | 4 2 | 32 | | 0.256732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.103943 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.076848 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.062370 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.110989 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.058833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191376 Printed all double excitations greater than 0.058097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8351 % Double Excitation Contribution : 8.1649 % ||T1||/||T2|| : 3.3537 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 | | -0.486889 | | 1 1 | 3 2 | 31 | | 0.764297 | | 1 1 | 4 2 | 32 | | -0.207662 | | 1 1 | 7 2 | 35 | | -0.192907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.088531 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.073095 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.071302 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.083128 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.073820 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.063657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191661 Printed all double excitations greater than 0.057149 -------------------------- 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 0.1339343188 3.6445382085 2 0.2114644252 5.7542397201 3 0.2583731299 7.0306905074 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.162018521474224 @@ 1 2 -106.084488415125861 @@ 1 3 -106.037579710394937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3968 % Double Excitation Contribution (+/-): 0.4667 % / 1.1365 % ||T1||/||T2|| : 7.8341 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 | | 0.775213 | | 1 1 | 2 2 | 30 | | -0.266208 | | 1 1 | 3 2 | 31 | | 0.482369 | | 1 1 | 4 2 | 32 | | -0.202193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036715 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.025604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3009 % Double Excitation Contribution (+/-): 0.5926 % / 2.1065 % ||T1||/||T2|| : 6.0041 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 | | 0.204925 | | 1 1 | 2 2 | 30 | | 0.866329 | | 1 1 | 3 2 | 31 | | 0.262170 | | 1 1 | 4 2 | 32 | | 0.262730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.066899 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.050757 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.045794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197282 Printed all double excitations greater than 0.032858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9930 % Double Excitation Contribution (+/-): 0.6210 % / 2.3860 % ||T1||/||T2|| : 5.6794 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 | | -0.560765 | | 1 1 | 3 2 | 31 | | 0.749980 | | 1 1 | 7 2 | 35 | | -0.220455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.085983 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035557 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034681 ******************************************************************************* -------------------------- 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 0.2081662581 5.6644920284 2 0.2925596552 7.9609531833 3 0.3558478455 9.6831124433 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.087786582211464 @@ 2 2 -106.003393185050101 @@ 2 3 -105.940104994833391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9398 % Double Excitation Contribution : 9.0602 % ||T1||/||T2|| : 3.1682 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 | | 0.855778 | | 2 1 | 2 2 | 17 | | 0.402468 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.127931 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.076855 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.093181 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.096526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190725 Printed all double excitations greater than 0.060200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8978 % Double Excitation Contribution : 9.1022 % ||T1||/||T2|| : 3.1601 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 | | -0.397490 | | 2 1 | 2 2 | 17 | | 0.835729 | | 2 1 | 4 2 | 19 | | -0.209100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.084031 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.064930 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.118625 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.065348 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.099518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8232 % Double Excitation Contribution : 8.1768 % ||T1||/||T2|| : 3.3511 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 | | 0.946904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.118057 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.076526 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.086346 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.106642 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.065581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191649 Printed all double excitations greater than 0.057190 ******************************************************************************* -------------------------- 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 0.2076737199 5.6510893835 2 0.2914103107 7.9296779269 3 0.3548906752 9.6570665164 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.088279120361420 @@ 2 2 -106.004542529609623 @@ 2 3 -105.941062165064181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1924 % Double Excitation Contribution (+/-): 0.5777 % / 2.2300 % ||T1||/||T2|| : 5.8836 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 | | 0.878358 | | 2 1 | 2 2 | 17 | | 0.424590 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.061381 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.036958 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.046740 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.050018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1755 % Double Excitation Contribution (+/-): 0.5807 % / 2.2438 % ||T1||/||T2|| : 5.8656 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 | | -0.420082 | | 2 1 | 2 2 | 17 | | 0.857574 | | 2 1 | 4 2 | 19 | | -0.230630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043625 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.036349 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.055440 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.041909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4922 % Double Excitation Contribution (+/-): 0.5379 % / 1.9699 % ||T1||/||T2|| : 6.2350 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 | | 0.975621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.057409 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.035074 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.043941 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.048879 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.032384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031672 ******************************************************************************* -------------------------- 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 0.2081662581 5.6644920284 2 0.2925596552 7.9609531833 3 0.3558478455 9.6831124433 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.087786582211464 @@ 3 2 -106.003393185050101 @@ 3 3 -105.940104994833405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9398 % Double Excitation Contribution : 9.0602 % ||T1||/||T2|| : 3.1682 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 | | 0.855778 | | 3 1 | 2 2 | 17 | | 0.402468 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.127931 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.076855 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.093181 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.096526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190725 Printed all double excitations greater than 0.060200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8978 % Double Excitation Contribution : 9.1022 % ||T1||/||T2|| : 3.1601 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 | | -0.397490 | | 3 1 | 2 2 | 17 | | 0.835729 | | 3 1 | 4 2 | 19 | | -0.209100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.084031 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.064930 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.118625 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.065348 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.099518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8232 % Double Excitation Contribution : 8.1768 % ||T1||/||T2|| : 3.3511 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 | | 0.946904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.118057 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.076526 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.086346 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.106642 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.065581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191649 Printed all double excitations greater than 0.057190 ******************************************************************************* -------------------------- 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 0.2076737199 5.6510893835 2 0.2914103107 7.9296779269 3 0.3548906752 9.6570665164 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.088279120361420 @@ 3 2 -106.004542529609623 @@ 3 3 -105.941062165064196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1924 % Double Excitation Contribution (+/-): 0.5777 % / 2.2300 % ||T1||/||T2|| : 5.8836 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 | | 0.878358 | | 3 1 | 2 2 | 17 | | 0.424590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.061381 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.036958 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.046740 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.050018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1755 % Double Excitation Contribution (+/-): 0.5807 % / 2.2438 % ||T1||/||T2|| : 5.8656 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 | | -0.420082 | | 3 1 | 2 2 | 17 | | 0.857574 | | 3 1 | 4 2 | 19 | | -0.230630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043625 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.036349 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.055440 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.041909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4922 % Double Excitation Contribution (+/-): 0.5379 % / 1.9699 % ||T1||/||T2|| : 6.2350 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 | | 0.975621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.057409 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.035074 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.043941 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.048879 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.032384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031672 ******************************************************************************* -------------------------- 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. 28 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 0.3471117416 9.4453909653 2 0.4717187359 12.8361197609 3 0.4730624737 12.8726847272 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.948841098669646 @@ 4 2 -105.824234104425699 @@ 4 3 -105.822890366599808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6028 % Double Excitation Contribution : 8.3972 % ||T1||/||T2|| : 3.3028 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 | | 0.951910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.098116 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.096177 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.063495 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.126867 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.075881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0505 % Double Excitation Contribution : 8.9495 % ||T1||/||T2|| : 3.1896 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 | | 0.612755 | | 2 3 | 2 1 | 29 | | 0.268082 | | 3 2 | 1 1 | 13 | | 0.612755 | | 3 2 | 2 1 | 14 | | 0.268082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.081233 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.063554 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.062889 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.081233 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.063554 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.062889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.190841 Printed all double excitations greater than 0.059832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1196 % Double Excitation Contribution : 8.8804 % ||T1||/||T2|| : 3.2032 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 | | 0.615463 | | 2 3 | 2 1 | 29 | | 0.263188 | | 3 2 | 1 1 | 13 | | -0.615463 | | 3 2 | 2 1 | 14 | | -0.263188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.081768 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.063941 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.063275 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.081768 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.063941 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.063275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190913 Printed all double excitations greater than 0.059600 ******************************************************************************* -------------------------- 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. 28 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 0.3482313286 9.4758564778 2 0.4702757329 12.7968536528 3 0.4730187467 12.8714948546 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.947721511650826 @@ 4 2 -105.825677107389140 @@ 4 3 -105.822934093614435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2913 % Double Excitation Contribution (+/-): 0.5866 % / 2.1221 % ||T1||/||T2|| : 5.9932 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 | | 0.981107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.048502 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.050155 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.061854 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.036878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3459 % Double Excitation Contribution (+/-): 1.3822 % / 2.2719 % ||T1||/||T2|| : 5.1349 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 | | 0.622689 | | 2 3 | 2 1 | 29 | | 0.287630 | | 3 2 | 1 1 | 13 | | 0.622689 | | 3 2 | 2 1 | 14 | | 0.287630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.041127 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.041127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2351 % Double Excitation Contribution (+/-): 1.4230 % / 2.3419 % ||T1||/||T2|| : 5.0558 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 | | 0.632324 | | 2 3 | 2 1 | 29 | | 0.270693 | | 3 2 | 1 1 | 13 | | -0.632324 | | 3 2 | 2 1 | 14 | | -0.270693 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.041998 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.041998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038807 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 : -106.2959528402995915 Iter. 1: Coupled cluster CCSD energy : -106.2843874852949284 Iter. 2: Coupled cluster CCSD energy : -106.2871684294474051 Iter. 3: Coupled cluster CCSD energy : -106.2888601908776423 Iter. 4: Coupled cluster CCSD energy : -106.2885147561930239 Iter. 5: Coupled cluster CCSD energy : -106.2882769938330227 Iter. 6: Coupled cluster CCSD energy : -106.2882508981523699 Iter. 7: Coupled cluster CCSD energy : -106.2882367160612347 Iter. 8: Coupled cluster CCSD energy : -106.2882340797574585 Iter. 9: Coupled cluster CCSD energy : -106.2882381214311920 Iter. 10: Coupled cluster CCSD energy : -106.2882373510532261 Iter. 11: Coupled cluster CCSD energy : -106.2882375626270886 Iter. 12: Coupled cluster CCSD energy : -106.2882377261183677 Iter. 13: Coupled cluster CCSD energy : -106.2882375551588439 Iter. 14: Coupled cluster CCSD energy : -106.2882374584849430 Iter. 15: Coupled cluster CCSD energy : -106.2882374435206145 Iter. 16: Coupled cluster CCSD energy : -106.2882374631486897 Iter. 17: Coupled cluster CCSD energy : -106.2882374620113808 CCSD energy converged to within 0.10D-07 is -106.288237462011 Final 2-norm of the CC vector function: 7.27151012D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0238536021 Total RSTAR energy: -106.2959528403 Total CCSD energy: -106.2882374620 +--------------------------------------------+ ! 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 0.1706506324 4.6436399251 2 0.2402823637 6.5384157178 3 0.2917398953 7.9386463808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.117586829568637 @@ 1 2 -106.047955098301713 @@ 1 3 -105.996497566696149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8741 % Double Excitation Contribution : 6.1259 % ||T1||/||T2|| : 3.9146 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 | | 0.771484 | | 1 1 | 2 2 | 30 | | -0.251361 | | 1 1 | 3 2 | 31 | | 0.452338 | | 1 1 | 4 2 | 32 | | -0.211645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.064884 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.059683 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.100008 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.063775 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.054249 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.052215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7100 % Double Excitation Contribution : 5.2900 % ||T1||/||T2|| : 4.2312 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 | | 0.850527 | | 1 1 | 3 2 | 31 | | 0.280916 | | 1 1 | 4 2 | 32 | | 0.275483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.057453 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.046692 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.086906 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.061194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.194638 Printed all double excitations greater than 0.046000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9552 % Double Excitation Contribution : 5.0448 % ||T1||/||T2|| : 4.3385 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 | | -0.555411 | | 1 1 | 3 2 | 31 | | 0.723632 | | 1 1 | 4 2 | 32 | | -0.245092 | | 1 1 | 7 2 | 35 | | -0.204218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.046982 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.055318 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.056028 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.056369 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.058287 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.051033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044921 -------------------------- 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 0.1425147854 3.8780245808 2 0.2338255587 6.3627171167 3 0.2864850470 7.7956546834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.145722676622782 @@ 1 2 -106.054411903282684 @@ 1 3 -106.001752415045559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2678 % / 0.8711 % ||T1||/||T2|| : 9.3166 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 | | 0.738912 | | 1 1 | 2 2 | 30 | | -0.285350 | | 1 1 | 3 2 | 31 | | 0.507387 | | 1 1 | 4 2 | 32 | | -0.225902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.026759 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.023695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4265 % Double Excitation Contribution (+/-): 0.2842 % / 1.2893 % ||T1||/||T2|| : 7.9090 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 | | 0.198804 | | 1 1 | 2 2 | 30 | | 0.830800 | | 1 1 | 3 2 | 31 | | 0.323700 | | 1 1 | 4 2 | 32 | | 0.284769 | | 1 1 | 6 2 | 34 | | -0.237097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.037711 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.036527 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.031190 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.029144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3461 % Double Excitation Contribution (+/-): 0.2843 % / 1.3696 % ||T1||/||T2|| : 7.7112 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 | | -0.628677 | | 1 1 | 3 2 | 31 | | 0.689863 | | 1 1 | 4 2 | 32 | | -0.216391 | | 1 1 | 7 2 | 35 | | -0.229026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.051934 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.027534 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.029117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025721 ******************************************************************************* -------------------------- 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 0.2333470087 6.3496951082 2 0.3188904935 8.6774517383 3 0.3767625337 10.2522300605 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.054890453304139 @@ 2 2 -105.969346968558142 @@ 2 3 -105.911474928308209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5599 % Double Excitation Contribution : 5.4401 % ||T1||/||T2|| : 4.1692 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 | | 0.835402 | | 2 1 | 2 2 | 17 | | 0.468790 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.069563 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.062440 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.072321 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.058625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5576 % Double Excitation Contribution : 5.4424 % ||T1||/||T2|| : 4.1683 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 | | -0.479416 | | 2 1 | 2 2 | 17 | | 0.807316 | | 2 1 | 4 2 | 19 | | -0.235573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.066458 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.054803 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.068580 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5554 % Double Excitation Contribution : 5.4446 % ||T1||/||T2|| : 4.1673 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 | | 0.957721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.076352 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.053181 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.066443 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.087427 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.069566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046667 ******************************************************************************* -------------------------- 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 0.2307611749 6.2793309923 2 0.3160769890 8.6008923888 3 0.3737133647 10.1692579510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.057476287063082 @@ 2 2 -105.972160472968739 @@ 2 3 -105.914524097320282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.2687 % / 1.3421 % ||T1||/||T2|| : 7.8155 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 | | 0.835575 | | 2 1 | 2 2 | 17 | | 0.499288 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.033626 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.030605 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.036170 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.029341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3721 % Double Excitation Contribution (+/-): 0.2749 % / 1.3529 % ||T1||/||T2|| : 7.7737 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 | | -0.514260 | | 2 1 | 2 2 | 17 | | 0.803513 | | 2 1 | 4 2 | 19 | | -0.255288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.033184 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.027507 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.032372 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.029428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2691 % / 1.3293 % ||T1||/||T2|| : 7.8460 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 | | 0.974856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.037731 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.033761 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.041160 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.033984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- 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 0.2333470087 6.3496951082 2 0.3188904935 8.6774517383 3 0.3767625337 10.2522300605 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.054890453304139 @@ 3 2 -105.969346968558142 @@ 3 3 -105.911474928308209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5599 % Double Excitation Contribution : 5.4401 % ||T1||/||T2|| : 4.1692 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 | | 0.835402 | | 3 1 | 2 2 | 17 | | 0.468790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.069563 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.062440 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.072321 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.058625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5576 % Double Excitation Contribution : 5.4424 % ||T1||/||T2|| : 4.1683 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 | | -0.479416 | | 3 1 | 2 2 | 17 | | 0.807316 | | 3 1 | 4 2 | 19 | | -0.235573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.066458 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.054803 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.068580 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5554 % Double Excitation Contribution : 5.4446 % ||T1||/||T2|| : 4.1673 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 | | 0.957721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.076352 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.053181 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.066443 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.087427 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.069566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046667 ******************************************************************************* -------------------------- 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 0.2307611749 6.2793309923 2 0.3160769890 8.6008923888 3 0.3737133647 10.1692579510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.057476287063068 @@ 3 2 -105.972160472968739 @@ 3 3 -105.914524097320282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3892 % Double Excitation Contribution (+/-): 0.2687 % / 1.3421 % ||T1||/||T2|| : 7.8155 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 | | 0.835575 | | 3 1 | 2 2 | 17 | | 0.499288 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.033626 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.030605 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.036170 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.029341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3721 % Double Excitation Contribution (+/-): 0.2749 % / 1.3529 % ||T1||/||T2|| : 7.7737 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 | | -0.514260 | | 3 1 | 2 2 | 17 | | 0.803513 | | 3 1 | 4 2 | 19 | | -0.255288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.033184 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.027507 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.032372 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.029428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2691 % / 1.3293 % ||T1||/||T2|| : 7.8460 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 | | 0.974856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.037731 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.033761 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.041160 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.033984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- 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 0.3701012052 10.0709660922 2 0.5115090630 13.9188696391 3 0.5132804866 13.9670725290 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.918136256778382 @@ 4 2 -105.776728399051976 @@ 4 3 -105.774956975386303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6265 % Double Excitation Contribution : 5.3735 % ||T1||/||T2|| : 4.1964 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 | | 0.966012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.071358 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.081082 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.048822 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.066984 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.078471 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.051290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1541 % Double Excitation Contribution : 4.8459 % ||T1||/||T2|| : 4.4313 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 | | 0.589896 | | 2 3 | 2 1 | 29 | | 0.331472 | | 3 2 | 1 1 | 13 | | 0.589896 | | 3 2 | 2 1 | 14 | | 0.331472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.010955 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.010955 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014018 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013927 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013927 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014018 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.038305 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.024639 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.018261 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.034120 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.017155 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008963 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010186 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.010351 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.019901 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009212 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019309 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.035174 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.013851 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.039623 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.025018 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.030862 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019408 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.016966 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.021885 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.015927 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.027328 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015241 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026333 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.013847 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.021461 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012686 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.021204 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019763 | | 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | 0.015527 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016097 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.010472 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.013844 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.016604 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015263 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009641 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009150 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014322 | | 3 1 2 1 | 12 28 1 2 | 24 56 | 6430 | 0.009550 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.010083 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012801 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009641 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009150 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014322 | | 2 1 3 1 | 9 25 1 1 | 36 25 | 5140 | 0.009550 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.010083 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.012801 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.011729 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.026359 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.019244 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.034197 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.009099 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.015827 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.038305 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.024639 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.035174 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.013851 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.039623 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.025018 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.030862 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019408 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.026359 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.019244 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.034197 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.018261 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034120 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.017155 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008963 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.021461 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.012686 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.021204 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019763 | | 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | 0.015527 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016097 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.015827 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.010351 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.019901 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009212 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019309 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.016966 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010186 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.010472 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.009099 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.021885 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.015927 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.027328 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.015241 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026333 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.013847 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011729 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.013844 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.016604 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.008805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2890 % Double Excitation Contribution : 4.7110 % ||T1||/||T2|| : 4.4974 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 | | 0.593423 | | 2 3 | 2 1 | 29 | | 0.327051 | | 3 2 | 1 1 | 13 | | -0.593423 | | 3 2 | 2 1 | 14 | | -0.327051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.011018 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.011018 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014133 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014133 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014133 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014133 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.038553 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.024791 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.018295 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034184 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.017210 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008985 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.010089 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.009412 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.018871 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.008895 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.018754 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.035412 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.013945 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.039865 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.025186 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.031033 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019520 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.017057 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.021802 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.015919 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.027405 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015298 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026523 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.013951 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.021271 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012544 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.021051 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019489 | | 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | -0.015411 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015855 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.010333 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.013159 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.016140 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015191 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009638 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009196 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014369 | | 3 1 2 1 | 12 28 1 2 | 24 56 | 6430 | 0.009604 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.010141 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012858 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009638 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.009196 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014369 | | 2 1 3 1 | 9 25 1 1 | 36 25 | 5140 | -0.009604 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010141 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.012858 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.010089 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.025518 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.019049 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.034068 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.008963 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.013159 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.038553 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.024791 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.035412 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.013945 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.039865 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.025186 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.031033 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019520 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.025518 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.019049 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.034068 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.018295 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034184 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.017210 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008985 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.021271 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.012544 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.021051 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019489 | | 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | 0.015411 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015855 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.013159 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.009412 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.018871 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.008895 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018754 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.017057 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010089 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.010333 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.008963 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.021802 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.015919 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.027405 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.015298 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026523 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.013951 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.010089 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.013159 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.016140 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.008682 ******************************************************************************* -------------------------- 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 0.3702283250 10.0744251971 2 0.5082539121 13.8302924790 3 0.5129485978 13.9580413735 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.918009137007161 @@ 4 2 -105.779983549887731 @@ 4 3 -105.775288864254819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3419 % Double Excitation Contribution (+/-): 0.2884 % / 1.3697 % ||T1||/||T2|| : 7.7013 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 | | 0.984888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.035794 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.041247 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.034015 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.039116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2978 % Double Excitation Contribution (+/-): 0.5163 % / 1.1859 % ||T1||/||T2|| : 7.5991 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 | | 0.584566 | | 2 3 | 2 1 | 29 | | 0.353663 | | 3 2 | 1 1 | 13 | | 0.584566 | | 3 2 | 2 1 | 14 | | 0.353663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.005415 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005415 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006870 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006953 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006953 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006870 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.015998 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.019171 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010359 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.012321 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008999 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016890 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.008500 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010101 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010270 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.014508 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.017567 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.005432 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006983 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017129 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019658 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.009868 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.012462 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013243 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015305 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007476 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009625 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.007226 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.008408 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006750 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.010107 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.006066 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.007639 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010771 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.013305 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006422 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007492 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010726 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013002 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.005852 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.006849 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008727 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.011879 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.007018 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.008904 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.011619 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009054 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010650 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.006561 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.008409 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007400 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008645 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.005625 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005459 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005744 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008205 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006733 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008029 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005673 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007080 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006337 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005673 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007080 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006337 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.012475 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.009334 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.016763 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006916 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.015998 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.019171 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010359 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.012321 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.014508 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.017567 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.005432 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006983 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017129 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019658 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.009868 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012462 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013243 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.015305 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007476 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009625 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.012475 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.009334 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.016763 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008999 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016890 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.008500 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008727 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.011879 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007018 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.008904 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.011619 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009054 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010650 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.006561 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.008409 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007400 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008645 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006916 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010101 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010270 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007226 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008408 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.005625 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010107 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.007639 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.013305 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007492 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013002 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.006849 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006750 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005459 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008205 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008029 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.006066 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.010771 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005744 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006422 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010726 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006733 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.005852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.005219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2457 % Double Excitation Contribution (+/-): 0.5280 % / 1.2264 % ||T1||/||T2|| : 7.4835 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 | | 0.601240 | | 2 3 | 2 1 | 29 | | 0.333804 | | 3 2 | 1 1 | 13 | | -0.601240 | | 3 2 | 2 1 | 14 | | -0.333804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.005599 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005599 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007096 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007096 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007096 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007096 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.016456 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.019666 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.010664 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.012648 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009296 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017415 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.008760 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009914 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009809 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.014918 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.018003 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005614 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007142 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017619 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020206 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.010135 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.012772 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013613 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.015733 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007688 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009894 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007430 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.008646 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007212 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010504 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.006421 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.007916 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011347 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013701 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006788 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007722 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011220 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013316 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.006111 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.007022 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.008146 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.011130 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006550 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.008395 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.010906 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008453 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009963 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.006204 | | 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.007903 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006927 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008120 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.005375 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005817 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007861 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006726 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007471 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005848 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007292 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006513 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005848 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007292 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006513 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.005908 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013345 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.009764 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.017392 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.007745 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.016456 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.019666 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010664 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.012648 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.014918 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.018003 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.005614 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007142 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017619 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020206 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.010135 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012772 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013613 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.015733 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007688 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009894 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013345 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.009764 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.017392 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009296 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017415 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.008760 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008146 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.011130 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.006550 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.008395 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.010906 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008453 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009963 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.006204 | | 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.007903 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006927 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008120 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007745 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009914 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009809 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007430 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008646 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010504 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.007916 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.013701 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007722 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013316 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.007022 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005908 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.007212 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005375 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.007861 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007471 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.006421 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011347 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005817 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006788 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011220 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006726 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.006111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.005298 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 : -106.2882374620113808 Iter. 1: Coupled cluster CC3 energy : -106.2974628928629528 Iter. 2: Coupled cluster CC3 energy : -106.2967621522536064 Iter. 3: Coupled cluster CC3 energy : -106.2969098598027244 Iter. 4: Coupled cluster CC3 energy : -106.2970031550428303 Iter. 5: Coupled cluster CC3 energy : -106.2970261134548053 Iter. 6: Coupled cluster CC3 energy : -106.2970222141654233 Iter. 7: Coupled cluster CC3 energy : -106.2970284838118857 Iter. 8: Coupled cluster CC3 energy : -106.2970304077150132 Iter. 9: Coupled cluster CC3 energy : -106.2970296717642924 Iter. 10: Coupled cluster CC3 energy : -106.2970298424160376 Iter. 11: Coupled cluster CC3 energy : -106.2970298484785729 CC3 energy converged to within 0.10D-07 is -106.297029848479 Final 2-norm of the CC vector function: 1.71628210D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0238536021 Total RSTAR energy: -106.2882374620 Total CC3 energy: -106.2970298485 +--------------------------------------------+ ! 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= 0.291740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674864249 4.5575374592 2 0.2390439812 6.5047176152 3 0.2908795754 7.9152358855 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.129543423530421 @@ 1 2 -106.057985867291407 @@ 1 3 -106.006150273059845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6391 % Double Excitation Contribution : 11.3609 % ||T1||/||T2|| : 2.7932 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 | | 0.749816 | | 1 1 | 2 2 | 30 | | -0.239306 | | 1 1 | 3 2 | 31 | | 0.445453 | | 1 1 | 4 2 | 32 | | -0.198127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.105673 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.094487 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.156988 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084357 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.078236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.188297 Printed all double excitations greater than 0.067412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5681 % Double Excitation Contribution : 9.4319 % ||T1||/||T2|| : 3.0988 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 | | 0.830610 | | 1 1 | 3 2 | 31 | | 0.277056 | | 1 1 | 4 2 | 32 | | 0.275643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.096379 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.067140 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.073863 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.069255 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.064695 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.119658 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.070264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.190335 Printed all double excitations greater than 0.061423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1723 % Double Excitation Contribution : 8.8277 % ||T1||/||T2|| : 3.2137 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 | | -0.545736 | | 1 1 | 3 2 | 31 | | 0.708097 | | 1 1 | 4 2 | 32 | | -0.235696 | | 1 1 | 7 2 | 35 | | -0.202699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.081099 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080490 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.068991 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.087259 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.061119 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.074586 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.082952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.190968 Printed all double excitations greater than 0.059423 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= 0.290880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167489 4.557606 2 0.239045 6.504736 3 0.290879 7.915227 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 -106.006150615635448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6391 % Double Excitation Contribution : 11.3609 % ||T1||/||T2|| : 2.7932 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 | | 0.749818 | | 1 1 | 2 2 | 30 | | -0.239304 | | 1 1 | 3 2 | 31 | | 0.445452 | | 1 1 | 4 2 | 32 | | -0.198126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.105674 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.094486 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.156988 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084357 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.078236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.188297 Printed all double excitations greater than 0.067412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5681 % Double Excitation Contribution : 9.4319 % ||T1||/||T2|| : 3.0988 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 | | 0.830610 | | 1 1 | 3 2 | 31 | | 0.277053 | | 1 1 | 4 2 | 32 | | 0.275644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.096379 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.067139 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.073863 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.069255 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.064695 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.119658 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.070264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.190335 Printed all double excitations greater than 0.061423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1723 % Double Excitation Contribution : 8.8277 % ||T1||/||T2|| : 3.2137 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 | | -0.545733 | | 1 1 | 3 2 | 31 | | 0.708099 | | 1 1 | 4 2 | 32 | | -0.235697 | | 1 1 | 7 2 | 35 | | -0.202700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.081099 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080489 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.068991 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.087260 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.061119 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.074586 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.082952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.190968 Printed all double excitations greater than 0.059423 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= 0.239045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167604 4.560747 2 0.239103 6.506336 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.057926399018911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8558 % Double Excitation Contribution : 11.1442 % ||T1||/||T2|| : 2.8237 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 | | 0.750687 | | 1 1 | 2 2 | 30 | | -0.239897 | | 1 1 | 3 2 | 31 | | 0.445799 | | 1 1 | 4 2 | 32 | | -0.198639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.104044 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.093151 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.154850 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.083757 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.077424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.188527 Printed all double excitations greater than 0.066766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7303 % Double Excitation Contribution : 9.2697 % ||T1||/||T2|| : 3.1286 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 | | 0.831335 | | 1 1 | 3 2 | 31 | | 0.277394 | | 1 1 | 4 2 | 32 | | 0.275695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.094808 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.066175 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.072837 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.068200 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.063846 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.118674 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.070094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060892 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167748 4.564666 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167748 4.564658 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 -106.129281759946210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1223 % Double Excitation Contribution : 10.8777 % ||T1||/||T2|| : 2.8624 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 | | 0.751688 | | 1 1 | 2 2 | 30 | | -0.240386 | | 1 1 | 3 2 | 31 | | 0.446373 | | 1 1 | 4 2 | 32 | | -0.199385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.102009 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.091455 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.152217 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082975 | | 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.076432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.188809 Printed all double excitations greater than 0.065963 -------------------------- 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= 0.286485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1463612402 3.9826919416 2 0.2344927313 6.3808718056 3 0.2863246251 7.7912893821 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.150668608240181 @@ 1 2 -106.062537117186380 @@ 1 3 -106.010705223389365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2802 % Double Excitation Contribution (+/-): 0.4143 % / 1.3055 % ||T1||/||T2|| : 7.5596 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 | | 0.738669 | | 1 1 | 2 2 | 30 | | -0.284323 | | 1 1 | 3 2 | 31 | | 0.502773 | | 1 1 | 4 2 | 32 | | -0.226870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038253 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0864 % Double Excitation Contribution (+/-): 0.4869 % / 2.4267 % ||T1||/||T2|| : 5.7725 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 | | 0.829087 | | 1 1 | 3 2 | 31 | | 0.312344 | | 1 1 | 4 2 | 32 | | 0.286410 | | 1 1 | 6 2 | 34 | | -0.231401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.064662 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.060358 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043455 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.034153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8868 % Double Excitation Contribution (+/-): 0.5027 % / 2.6105 % ||T1||/||T2|| : 5.5786 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 | | -0.615400 | | 1 1 | 3 2 | 31 | | 0.692509 | | 1 1 | 4 2 | 32 | | -0.215686 | | 1 1 | 7 2 | 35 | | -0.229220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.086231 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038373 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | -0.039348 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.040926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035289 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= 0.286325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146360 3.982666 2 0.234492 6.380839 3 0.286323 7.791255 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.010706488778780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2802 % Double Excitation Contribution (+/-): 0.4143 % / 1.3055 % ||T1||/||T2|| : 7.5596 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 | | 0.738670 | | 1 1 | 2 2 | 30 | | -0.284322 | | 1 1 | 3 2 | 31 | | 0.502773 | | 1 1 | 4 2 | 32 | | -0.226869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038253 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0864 % Double Excitation Contribution (+/-): 0.4869 % / 2.4267 % ||T1||/||T2|| : 5.7725 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 | | 0.829087 | | 1 1 | 3 2 | 31 | | 0.312343 | | 1 1 | 4 2 | 32 | | 0.286410 | | 1 1 | 6 2 | 34 | | -0.231401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.064662 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.060358 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043455 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.034153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8868 % Double Excitation Contribution (+/-): 0.5027 % / 2.6105 % ||T1||/||T2|| : 5.5786 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 | | -0.615399 | | 1 1 | 3 2 | 31 | | 0.692510 | | 1 1 | 4 2 | 32 | | -0.215687 | | 1 1 | 7 2 | 35 | | -0.229220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.086231 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038373 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | -0.039348 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.040926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035289 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= 0.234492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146277 3.980412 2 0.234491 6.380836 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.062538426583259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2983 % Double Excitation Contribution (+/-): 0.4096 % / 1.2921 % ||T1||/||T2|| : 7.6003 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 | | 0.738777 | | 1 1 | 2 2 | 30 | | -0.284360 | | 1 1 | 3 2 | 31 | | 0.502810 | | 1 1 | 4 2 | 32 | | -0.226850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037902 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1406 % Double Excitation Contribution (+/-): 0.4795 % / 2.3800 % ||T1||/||T2|| : 5.8285 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 | | 0.829250 | | 1 1 | 3 2 | 31 | | 0.312585 | | 1 1 | 4 2 | 32 | | 0.286398 | | 1 1 | 6 2 | 34 | | -0.231468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.063579 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.059440 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043099 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.034055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033820 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146138 3.976631 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146138 3.976611 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.150892092773773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3268 % Double Excitation Contribution (+/-): 0.4023 % / 1.2709 % ||T1||/||T2|| : 7.6660 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 | | 0.738866 | | 1 1 | 2 2 | 30 | | -0.284334 | | 1 1 | 3 2 | 31 | | 0.502980 | | 1 1 | 4 2 | 32 | | -0.226792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037327 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025870 ******************************************************************************* -------------------------- 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= 0.376763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326576209 6.3309359104 2 0.3181084646 8.6561716511 3 0.3761719959 10.2361607102 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.064372227625967 @@ 2 2 -105.978921383861660 @@ 2 3 -105.920857852552786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8516 % Double Excitation Contribution : 10.1484 % ||T1||/||T2|| : 2.9755 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 | | 0.812287 | | 2 1 | 2 2 | 17 | | 0.460596 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.117537 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.074034 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.102692 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.101263 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.064045 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.067379 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.064791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189580 Printed all double excitations greater than 0.063713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0105 % Double Excitation Contribution : 9.9895 % ||T1||/||T2|| : 3.0018 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 | | -0.468162 | | 2 1 | 2 2 | 17 | | 0.786475 | | 2 1 | 4 2 | 19 | | -0.231741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.068312 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063406 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.109970 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.066605 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.100322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.189748 Printed all double excitations greater than 0.063212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4936 % Double Excitation Contribution : 9.5064 % ||T1||/||T2|| : 3.0853 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 | | 0.936706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116475 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190256 Printed all double excitations greater than 0.061665 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= 0.376172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232659 6.330981 2 0.318110 8.656209 3 0.376173 10.236183 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.920857034812741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8516 % Double Excitation Contribution : 10.1484 % ||T1||/||T2|| : 2.9755 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 | | 0.812285 | | 2 1 | 2 2 | 17 | | 0.460598 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.117537 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.074034 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.102692 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.101263 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.064045 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.067379 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.064792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189580 Printed all double excitations greater than 0.063713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0105 % Double Excitation Contribution : 9.9895 % ||T1||/||T2|| : 3.0018 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 | | -0.468163 | | 2 1 | 2 2 | 17 | | 0.786475 | | 2 1 | 4 2 | 19 | | -0.231741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.068312 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063406 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.109970 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.066605 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.100322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.189748 Printed all double excitations greater than 0.063212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4935 % Double Excitation Contribution : 9.5065 % ||T1||/||T2|| : 3.0853 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 | | 0.936706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116474 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190256 Printed all double excitations greater than 0.061665 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= 0.318110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232724 6.332755 2 0.318173 8.657916 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.978857279990805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0693 % Double Excitation Contribution : 9.9307 % ||T1||/||T2|| : 3.0116 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 | | 0.813324 | | 2 1 | 2 2 | 17 | | 0.461082 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.115303 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.072778 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.100912 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.100235 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.063216 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.067207 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.063879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189810 Printed all double excitations greater than 0.063026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2138 % Double Excitation Contribution : 9.7862 % ||T1||/||T2|| : 3.0362 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 | | -0.468814 | | 2 1 | 2 2 | 17 | | 0.787325 | | 2 1 | 4 2 | 19 | | -0.231876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.089276 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.063381 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.066809 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.062712 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.108250 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.065630 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.099013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.189962 Printed all double excitations greater than 0.062566 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232812 6.335128 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.064218187910313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3533 % Double Excitation Contribution : 9.6467 % ||T1||/||T2|| : 3.0604 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 | | 0.814739 | | 2 1 | 2 2 | 17 | | 0.461563 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.112415 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.071146 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.098578 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.098876 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.066958 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.062648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.190109 Printed all double excitations greater than 0.062118 ******************************************************************************* -------------------------- 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= 0.373713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308229330 6.2810115131 2 0.3159527055 8.5975104621 3 0.3740159534 10.1774918098 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.066206915524347 @@ 2 2 -105.981077142958256 @@ 2 3 -105.923013895035680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9086 % Double Excitation Contribution (+/-): 0.4641 % / 2.6273 % ||T1||/||T2|| : 5.5989 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 | | 0.830637 | | 2 1 | 2 2 | 17 | | 0.493865 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.059372 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.037400 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.051870 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution (+/-): 0.4827 % / 2.5965 % ||T1||/||T2|| : 5.6103 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 | | -0.505333 | | 2 1 | 2 2 | 17 | | 0.800605 | | 2 1 | 4 2 | 19 | | -0.254253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.037681 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.053971 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.047913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1275 % Double Excitation Contribution (+/-): 0.4478 % / 2.4246 % ||T1||/||T2|| : 5.8149 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 | | 0.969088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033897 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= 0.374016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230825 6.281077 2 0.315955 8.597574 3 0.374018 10.177550 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.923011773153860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9086 % Double Excitation Contribution (+/-): 0.4641 % / 2.6273 % ||T1||/||T2|| : 5.5989 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 | | 0.830635 | | 2 1 | 2 2 | 17 | | 0.493867 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.059371 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.037400 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.051870 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution (+/-): 0.4827 % / 2.5965 % ||T1||/||T2|| : 5.6103 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 | | -0.505337 | | 2 1 | 2 2 | 17 | | 0.800603 | | 2 1 | 4 2 | 19 | | -0.254253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.037682 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.053971 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.047913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1275 % Double Excitation Contribution (+/-): 0.4478 % / 2.4246 % ||T1||/||T2|| : 5.8149 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 | | 0.969088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 | | 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033897 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= 0.315955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230858 6.281955 2 0.315996 8.598677 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.981034279712460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9791 % Double Excitation Contribution (+/-): 0.4559 % / 2.5650 % ||T1||/||T2|| : 5.6659 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 | | 0.830871 | | 2 1 | 2 2 | 17 | | 0.494146 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.058139 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.036701 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.050912 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9871 % Double Excitation Contribution (+/-): 0.4738 % / 2.5390 % ||T1||/||T2|| : 5.6737 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 | | -0.505805 | | 2 1 | 2 2 | 17 | | 0.800687 | | 2 1 | 4 2 | 19 | | -0.254324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.045643 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.036867 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.053058 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.047163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034715 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230918 6.283585 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.066112340891692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution (+/-): 0.4451 % / 2.4832 % ||T1||/||T2|| : 5.7576 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 | | 0.831256 | | 2 1 | 2 2 | 17 | | 0.494356 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.056534 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.035789 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.049649 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.050368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034224 ******************************************************************************* -------------------------- 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= 0.376763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326576209 6.3309359104 2 0.3181084646 8.6561716511 3 0.3761719959 10.2361607102 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.064372227625981 @@ 3 2 -105.978921383861660 @@ 3 3 -105.920857852552757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8516 % Double Excitation Contribution : 10.1484 % ||T1||/||T2|| : 2.9755 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 | | 0.812287 | | 3 1 | 2 2 | 17 | | 0.460596 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.117537 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.074034 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.102692 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.101263 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.064045 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.067379 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.064791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189580 Printed all double excitations greater than 0.063713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0105 % Double Excitation Contribution : 9.9895 % ||T1||/||T2|| : 3.0018 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 | | -0.468162 | | 3 1 | 2 2 | 17 | | 0.786475 | | 3 1 | 4 2 | 19 | | -0.231741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.068312 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063406 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.109970 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.066605 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.100322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.189748 Printed all double excitations greater than 0.063212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4936 % Double Excitation Contribution : 9.5064 % ||T1||/||T2|| : 3.0853 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 | | 0.936706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116475 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190256 Printed all double excitations greater than 0.061665 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= 0.376172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232659 6.330981 2 0.318110 8.656209 3 0.376173 10.236183 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.920857034812698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8516 % Double Excitation Contribution : 10.1484 % ||T1||/||T2|| : 2.9755 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 | | 0.812285 | | 3 1 | 2 2 | 17 | | 0.460598 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.117537 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.074034 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.102692 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.101263 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.064045 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.067379 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.064792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189580 Printed all double excitations greater than 0.063713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0105 % Double Excitation Contribution : 9.9895 % ||T1||/||T2|| : 3.0018 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 | | -0.468163 | | 3 1 | 2 2 | 17 | | 0.786475 | | 3 1 | 4 2 | 19 | | -0.231741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.068312 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063406 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.109970 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.066605 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.100322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.189748 Printed all double excitations greater than 0.063212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4935 % Double Excitation Contribution : 9.5065 % ||T1||/||T2|| : 3.0853 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 | | 0.936706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116474 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190256 Printed all double excitations greater than 0.061665 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= 0.318110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232724 6.332755 2 0.318173 8.657916 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.978857279990805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0693 % Double Excitation Contribution : 9.9307 % ||T1||/||T2|| : 3.0116 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 | | 0.813324 | | 3 1 | 2 2 | 17 | | 0.461082 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.115303 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.072778 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.100912 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.100235 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.063216 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.067207 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.063879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189810 Printed all double excitations greater than 0.063026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2138 % Double Excitation Contribution : 9.7862 % ||T1||/||T2|| : 3.0362 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 | | -0.468814 | | 3 1 | 2 2 | 17 | | 0.787325 | | 3 1 | 4 2 | 19 | | -0.231876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.089276 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.063381 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.066809 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.062712 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.108250 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.065630 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.099013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.189962 Printed all double excitations greater than 0.062566 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232812 6.335128 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.064218187910313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3533 % Double Excitation Contribution : 9.6467 % ||T1||/||T2|| : 3.0604 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 | | 0.814739 | | 3 1 | 2 2 | 17 | | 0.461563 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.112415 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.071146 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.098578 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.098876 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.066958 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.062648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.190109 Printed all double excitations greater than 0.062118 ******************************************************************************* -------------------------- 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= 0.373713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308229330 6.2810115131 2 0.3159527055 8.5975104621 3 0.3740159534 10.1774918098 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.066206915524347 @@ 3 2 -105.981077142958256 @@ 3 3 -105.923013895035652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9086 % Double Excitation Contribution (+/-): 0.4641 % / 2.6273 % ||T1||/||T2|| : 5.5989 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 | | 0.830637 | | 3 1 | 2 2 | 17 | | 0.493865 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.059372 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.037400 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.051870 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution (+/-): 0.4827 % / 2.5965 % ||T1||/||T2|| : 5.6103 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 | | -0.505333 | | 3 1 | 2 2 | 17 | | 0.800605 | | 3 1 | 4 2 | 19 | | -0.254253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.037681 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.053971 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.047913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1275 % Double Excitation Contribution (+/-): 0.4478 % / 2.4246 % ||T1||/||T2|| : 5.8149 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 | | 0.969088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033897 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= 0.374016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230825 6.281077 2 0.315955 8.597574 3 0.374018 10.177550 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.923011773153817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9086 % Double Excitation Contribution (+/-): 0.4641 % / 2.6273 % ||T1||/||T2|| : 5.5989 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 | | 0.830635 | | 3 1 | 2 2 | 17 | | 0.493867 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.059371 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.037400 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.051870 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution (+/-): 0.4827 % / 2.5965 % ||T1||/||T2|| : 5.6103 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 | | -0.505337 | | 3 1 | 2 2 | 17 | | 0.800603 | | 3 1 | 4 2 | 19 | | -0.254253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.037682 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.053971 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.047913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1275 % Double Excitation Contribution (+/-): 0.4478 % / 2.4246 % ||T1||/||T2|| : 5.8149 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 | | 0.969088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 | | 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033897 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= 0.315955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230858 6.281955 2 0.315996 8.598677 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.981034279712460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9791 % Double Excitation Contribution (+/-): 0.4559 % / 2.5650 % ||T1||/||T2|| : 5.6659 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 | | 0.830871 | | 3 1 | 2 2 | 17 | | 0.494146 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.058139 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.036701 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.050912 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9871 % Double Excitation Contribution (+/-): 0.4738 % / 2.5390 % ||T1||/||T2|| : 5.6737 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 | | -0.505805 | | 3 1 | 2 2 | 17 | | 0.800687 | | 3 1 | 4 2 | 19 | | -0.254324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.045643 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.036867 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.053058 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.047163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034715 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230918 6.283585 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.066112340891692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution (+/-): 0.4451 % / 2.4832 % ||T1||/||T2|| : 5.7576 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 | | 0.831256 | | 3 1 | 2 2 | 17 | | 0.494356 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.056534 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.035789 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.049649 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.050368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034224 ******************************************************************************* -------------------------- 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= 0.513280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3695039287 10.0547133702 2 0.5053147342 13.7503133782 3 0.5071238812 13.7995427747 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.927525919804239 @@ 4 2 -105.791715114318237 @@ 4 3 -105.789905967230766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8630 % Double Excitation Contribution : 10.1370 % ||T1||/||T2|| : 2.9774 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 | | 0.941361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.116675 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.113950 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.072873 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.077148 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.133438 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.083730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189592 Printed all double excitations greater than 0.063677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2870 % Double Excitation Contribution : 10.7130 % ||T1||/||T2|| : 2.8869 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 | | 0.574635 | | 2 3 | 2 1 | 29 | | 0.318446 | | 3 2 | 1 1 | 13 | | 0.574635 | | 3 2 | 2 1 | 14 | | 0.318446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.087563 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.076964 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.066026 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087563 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.076964 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.066026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.188984 Printed all double excitations greater than 0.065461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3906 % Double Excitation Contribution : 10.6094 % ||T1||/||T2|| : 2.9027 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 | | 0.578316 | | 2 3 | 2 1 | 29 | | 0.313530 | | 3 2 | 1 1 | 13 | | -0.578316 | | 3 2 | 2 1 | 14 | | -0.313530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.088224 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.077564 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.066463 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.088224 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.077564 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.066463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065144 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= 0.507124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369509 10.054861 2 0.505355 13.751414 3 0.507164 13.800641 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.789865611396223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8868 % Double Excitation Contribution : 10.1132 % ||T1||/||T2|| : 2.9813 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 | | 0.941491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.116469 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.113823 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.072775 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.077129 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.133172 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.083582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3275 % Double Excitation Contribution : 10.6725 % ||T1||/||T2|| : 2.8931 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 | | 0.574767 | | 2 3 | 2 1 | 29 | | 0.318514 | | 3 2 | 1 1 | 13 | | 0.574767 | | 3 2 | 2 1 | 14 | | 0.318514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.087226 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.076700 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.065906 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087226 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.076700 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.065906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.189026 Printed all double excitations greater than 0.065337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4315 % Double Excitation Contribution : 10.5685 % ||T1||/||T2|| : 2.9090 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 | | 0.578448 | | 2 3 | 2 1 | 29 | | 0.313600 | | 3 2 | 1 1 | 13 | | -0.578448 | | 3 2 | 2 1 | 14 | | -0.313600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.087884 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.077297 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.066342 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087884 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.077297 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.066342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.189136 Printed all double excitations greater than 0.065019 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= 0.505355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369513 10.054973 2 0.505369 13.751779 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.791661271418448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8868 % Double Excitation Contribution : 10.1132 % ||T1||/||T2|| : 2.9813 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 | | 0.941491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.116469 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.113823 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.072775 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.077129 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.133172 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.083582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3380 % Double Excitation Contribution : 10.6620 % ||T1||/||T2|| : 2.8947 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 | | 0.574801 | | 2 3 | 2 1 | 29 | | 0.318532 | | 3 2 | 1 1 | 13 | | 0.574801 | | 3 2 | 2 1 | 14 | | 0.318532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.087153 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.076647 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.065871 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087153 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.076647 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.065871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.189038 Printed all double excitations greater than 0.065306 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369628 10.058097 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369628 10.058092 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.927401751292223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3718 % Double Excitation Contribution : 9.6282 % ||T1||/||T2|| : 3.0637 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 | | 0.944024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.112182 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.111294 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.070721 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.076664 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.127664 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.080489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.190128 Printed all double excitations greater than 0.062059 ******************************************************************************* -------------------------- 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= 0.512949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699545057 10.0669741955 2 0.5027143690 13.6795538426 3 0.5067771339 13.7901072996 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.927075342754122 @@ 4 2 -105.794315479481696 @@ 4 3 -105.790252714572162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7706 % Double Excitation Contribution (+/-): 0.5151 % / 2.7144 % ||T1||/||T2|| : 5.4740 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 | | 0.977034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.060446 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.058992 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037896 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039914 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.069031 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.043213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4429 % Double Excitation Contribution (+/-): 1.7938 % / 2.7633 % ||T1||/||T2|| : 4.5764 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 | | 0.581452 | | 2 3 | 2 1 | 29 | | 0.343732 | | 3 2 | 1 1 | 13 | | 0.581452 | | 3 2 | 2 1 | 14 | | 0.343732 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.043070 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.044318 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.043070 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.044318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3099 % Double Excitation Contribution (+/-): 1.8482 % / 2.8419 % ||T1||/||T2|| : 4.5079 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 | | 0.595760 | | 2 3 | 2 1 | 29 | | 0.325702 | | 3 2 | 1 1 | 13 | | -0.595760 | | 3 2 | 2 1 | 14 | | -0.325702 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.044359 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.045537 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.044359 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.045537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043313 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= 0.506777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369968 10.067330 2 0.502744 13.680373 3 0.506810 13.791014 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.790219395405373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7784 % Double Excitation Contribution (+/-): 0.5139 % / 2.7077 % ||T1||/||T2|| : 5.4809 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 | | 0.977079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.060347 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.058927 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037856 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039896 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.068895 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.043137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4647 % Double Excitation Contribution (+/-): 1.7836 % / 2.7518 % ||T1||/||T2|| : 4.5879 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 | | 0.581528 | | 2 3 | 2 1 | 29 | | 0.343753 | | 3 2 | 1 1 | 13 | | 0.581528 | | 3 2 | 2 1 | 14 | | 0.343753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.042872 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.044138 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.042872 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.044138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3325 % Double Excitation Contribution (+/-): 1.8374 % / 2.8301 % ||T1||/||T2|| : 4.5194 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 | | 0.595842 | | 2 3 | 2 1 | 29 | | 0.325718 | | 3 2 | 1 1 | 13 | | -0.595842 | | 3 2 | 2 1 | 14 | | -0.325718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.044155 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.045351 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.044155 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.045351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043209 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= 0.502744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369968 10.067337 2 0.502772 13.681126 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.794257719112423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7843 % Double Excitation Contribution (+/-): 0.5132 % / 2.7026 % ||T1||/||T2|| : 5.4861 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 | | 0.977111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.060259 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.058878 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037815 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039887 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.068781 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.043071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4795 % Double Excitation Contribution (+/-): 1.7761 % / 2.7444 % ||T1||/||T2|| : 4.5958 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 | | 0.581566 | | 2 3 | 2 1 | 29 | | 0.343777 | | 3 2 | 1 1 | 13 | | 0.581566 | | 3 2 | 2 1 | 14 | | 0.343777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.042740 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.044027 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.042740 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.044027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370061 10.069863 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.926969184853704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution (+/-): 0.4923 % / 2.5645 % ||T1||/||T2|| : 5.6314 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 | | 0.977902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.057936 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.057522 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.036733 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039584 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.065801 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.041385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.0238536021 Total MP2 energy: -106.2901649156 Total CC2 energy: -106.2959528403 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1502480 | 4.08846 | 32975.622 | 91.14 | | ^1A1 | 2 | 0.2137407 | 5.81618 | 46910.652 | 91.56 | | ^1A1 | 3 | 0.2629632 | 7.15559 | 57713.754 | 91.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1339343 | 3.64454 | 29395.185 | 98.40 | | ^3A1 | 2 | 0.2114644 | 5.75424 | 46411.076 | 97.30 | | ^3A1 | 3 | 0.2583731 | 7.03069 | 56706.347 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2081663 | 5.66449 | 45687.212 | 90.94 | | ^1B1 | 2 | 0.2925597 | 7.96095 | 64209.422 | 90.90 | | ^1B1 | 3 | 0.3558478 | 9.68311 | 78099.574 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2076737 | 5.65109 | 45579.113 | 97.19 | | ^3B1 | 2 | 0.2914103 | 7.92968 | 63957.170 | 97.18 | | ^3B1 | 3 | 0.3548907 | 9.65707 | 77889.499 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2081663 | 5.66449 | 45687.212 | 90.94 | | ^1B2 | 2 | 0.2925597 | 7.96095 | 64209.422 | 90.90 | | ^1B2 | 3 | 0.3558478 | 9.68311 | 78099.574 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2076737 | 5.65109 | 45579.113 | 97.19 | | ^3B2 | 2 | 0.2914103 | 7.92968 | 63957.170 | 97.18 | | ^3B2 | 3 | 0.3548907 | 9.65707 | 77889.499 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3471117 | 9.44539 | 76182.221 | 91.60 | | ^1A2 | 2 | 0.4717187 | 12.83612 | 103530.295 | 91.05 | | ^1A2 | 3 | 0.4730625 | 12.87268 | 103825.211 | 91.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3482313 | 9.47586 | 76427.942 | 97.29 | | ^3A2 | 2 | 0.4702757 | 12.79685 | 103213.592 | 96.35 | | ^3A2 | 3 | 0.4730187 | 12.87149 | 103815.614 | 96.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1457048519 2 ^1A1 -106.0822121831 3 ^1A1 -106.0329896276 1 ^3A1 -106.1620185215 2 ^3A1 -106.0844884151 3 ^3A1 -106.0375797104 1 ^1B1 -106.0877865822 2 ^1B1 -106.0033931851 3 ^1B1 -105.9401049948 1 ^3B1 -106.0882791204 2 ^3B1 -106.0045425296 3 ^3B1 -105.9410621651 1 ^1B2 -106.0877865822 2 ^1B2 -106.0033931851 3 ^1B2 -105.9401049948 1 ^3B2 -106.0882791204 2 ^3B2 -106.0045425296 3 ^3B2 -105.9410621651 1 ^1A2 -105.9488410987 2 ^1A2 -105.8242341044 3 ^1A2 -105.8228903666 1 ^3A2 -105.9477215117 2 ^3A2 -105.8256771074 3 ^3A2 -105.8229340936 Total SCF energy: -106.0238536021 Total RSTAR energy: -106.2959528403 Total CCSD energy: -106.2882374620 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1706506 | 4.64364 | 37453.484 | 93.87 | | ^1A1 | 2 | 0.2402824 | 6.53842 | 52735.883 | 94.71 | | ^1A1 | 3 | 0.2917399 | 7.93865 | 64029.505 | 94.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1425148 | 3.87802 | 31278.380 | 98.86 | | ^3A1 | 2 | 0.2338256 | 6.36272 | 51318.778 | 98.43 | | ^3A1 | 3 | 0.2864850 | 7.79565 | 62876.199 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2333470 | 6.34970 | 51213.748 | 94.56 | | ^1B1 | 2 | 0.3188905 | 8.67745 | 69988.373 | 94.56 | | ^1B1 | 3 | 0.3767625 | 10.25223 | 82689.817 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2307612 | 6.27933 | 50646.223 | 98.39 | | ^3B1 | 2 | 0.3160770 | 8.60089 | 69370.880 | 98.37 | | ^3B1 | 3 | 0.3737134 | 10.16926 | 82020.602 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2333470 | 6.34970 | 51213.748 | 94.56 | | ^1B2 | 2 | 0.3188905 | 8.67745 | 69988.373 | 94.56 | | ^1B2 | 3 | 0.3767625 | 10.25223 | 82689.817 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2307612 | 6.27933 | 50646.223 | 98.39 | | ^3B2 | 2 | 0.3160770 | 8.60089 | 69370.880 | 98.37 | | ^3B2 | 3 | 0.3737134 | 10.16926 | 82020.602 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3701012 | 10.07097 | 81227.825 | 94.63 | | ^1A2 | 2 | 0.5115091 | 13.91887 | 112263.262 | 95.15 | | ^1A2 | 3 | 0.5132805 | 13.96707 | 112652.045 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3702283 | 10.07443 | 81255.724 | 98.34 | | ^3A2 | 2 | 0.5082539 | 13.83029 | 111548.839 | 98.30 | | ^3A2 | 3 | 0.5129486 | 13.95804 | 112579.203 | 98.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1175868296 2 ^1A1 -106.0479550983 3 ^1A1 -105.9964975667 1 ^3A1 -106.1457226766 2 ^3A1 -106.0544119033 3 ^3A1 -106.0017524150 1 ^1B1 -106.0548904533 2 ^1B1 -105.9693469686 3 ^1B1 -105.9114749283 1 ^3B1 -106.0574762871 2 ^3B1 -105.9721604730 3 ^3B1 -105.9145240973 1 ^1B2 -106.0548904533 2 ^1B2 -105.9693469686 3 ^1B2 -105.9114749283 1 ^3B2 -106.0574762871 2 ^3B2 -105.9721604730 3 ^3B2 -105.9145240973 1 ^1A2 -105.9181362568 2 ^1A2 -105.7767283991 3 ^1A2 -105.7749569754 1 ^3A2 -105.9180091370 2 ^3A2 -105.7799835499 3 ^3A2 -105.7752888643 Total SCF energy: -106.0238536021 Total RSTAR energy: -106.2882374620 Total CC3 energy: -106.2970298485 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1677481 | 4.56466 | 36816.450 | 89.12 | | ^1A1 | 2 | 0.2391034 | 6.50634 | 52477.141 | 90.73 | | ^1A1 | 3 | 0.2908792 | 7.91523 | 63840.612 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1461378 | 3.97661 | 32073.530 | 98.33 | | ^3A1 | 2 | 0.2344914 | 6.38084 | 51464.918 | 97.14 | | ^3A1 | 3 | 0.2863234 | 7.79125 | 62840.713 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2328117 | 6.33513 | 51096.253 | 90.35 | | ^1B1 | 2 | 0.3181726 | 8.65792 | 69830.807 | 90.21 | | ^1B1 | 3 | 0.3761728 | 10.23618 | 82560.389 | 90.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2309175 | 6.28359 | 50680.534 | 97.07 | | ^3B1 | 2 | 0.3159956 | 8.59868 | 69353.010 | 96.99 | | ^3B1 | 3 | 0.3740181 | 10.17755 | 82087.478 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2328117 | 6.33513 | 51096.253 | 90.35 | | ^1B2 | 2 | 0.3181726 | 8.65792 | 69830.807 | 90.21 | | ^1B2 | 3 | 0.3761728 | 10.23618 | 82560.389 | 90.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2309175 | 6.28359 | 50680.534 | 97.07 | | ^3B2 | 2 | 0.3159956 | 8.59868 | 69353.010 | 96.99 | | ^3B2 | 3 | 0.3740181 | 10.17755 | 82087.478 | 97.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3696281 | 10.05809 | 81123.990 | 90.37 | | ^1A2 | 2 | 0.5053686 | 13.75178 | 110915.581 | 89.34 | | ^1A2 | 3 | 0.5071642 | 13.80064 | 111309.683 | 89.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3700607 | 10.06986 | 81218.927 | 96.94 | | ^3A2 | 2 | 0.5027721 | 13.68113 | 110345.727 | 95.48 | | ^3A2 | 3 | 0.5068105 | 13.79101 | 111232.036 | 95.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1292817599 2 ^1A1 -106.0579263990 3 ^1A1 -106.0061506156 1 ^3A1 -106.1508920928 2 ^3A1 -106.0625384266 3 ^3A1 -106.0107064888 1 ^1B1 -106.0642181879 2 ^1B1 -105.9788572800 3 ^1B1 -105.9208570348 1 ^3B1 -106.0661123409 2 ^3B1 -105.9810342797 3 ^3B1 -105.9230117732 1 ^1B2 -106.0642181879 2 ^1B2 -105.9788572800 3 ^1B2 -105.9208570348 1 ^3B2 -106.0661123409 2 ^3B2 -105.9810342797 3 ^3B2 -105.9230117732 1 ^1A2 -105.9274017513 2 ^1A2 -105.7916612714 3 ^1A2 -105.7898656114 1 ^3A2 -105.9269691849 2 ^3A2 -105.7942577191 3 ^3A2 -105.7902193954 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5988.458 738.408 Date and time (Linux) : Wed Oct 9 17:20:22 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 39 minutes 50 seconds Total wall time used in DALTON: 12 minutes 19 seconds Date and time (Linux) : Wed Oct 9 17:20:22 2019 Host name : nazare079.cluster