************************************************************************ *************** 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 17:52:37 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.10064771 Isotope 1 5 : 0.00000000 0.00000000 -1.89935229 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8993522931 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.566650 0.000000 1.000000 0.000000 IC 17.566650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28769.23 MHz ( 0.959638 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B 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 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B 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 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B 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 B dxy 15 66 B dxy 21 67 B 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 0.40906790 1.03974682 3.46822206 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 0.55 seconds Total CPU time used in HERMIT: 0.59 seconds Total wall time used in HERMIT: 0.15 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 -26.383522 -7.697255 -1.662777 -0.796894 -0.423548 -0.221104 Huckel EWMO eigenvalues for symmetry : 2 -0.749109 -0.290791 Huckel EWMO eigenvalues for symmetry : 3 -0.749109 -0.290791 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:52:37 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.982109928 1.51D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.990670 @ MULPOP B 0.63; F -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.077058209 6.35D-01 -9.49D-02 5 1 1 0 Virial theorem: -V/T = 2.011489 @ MULPOP B 0.34; F -0.34; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.093013470 1.72D-01 -1.60D-02 5 1 1 0 Virial theorem: -V/T = 2.001607 @ MULPOP B 0.40; F -0.40; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.095390646 5.06D-02 -2.38D-03 5 1 1 0 Virial theorem: -V/T = 2.003500 @ MULPOP B 0.38; F -0.38; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.095881983 2.03D-02 -4.91D-04 5 1 1 0 Virial theorem: -V/T = 2.003417 @ MULPOP B 0.38; F -0.38; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.095981846 3.79D-03 -9.99D-05 5 1 1 0 Virial theorem: -V/T = 2.003403 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 7 -124.095984566 4.90D-04 -2.72D-06 5 1 1 0 Virial theorem: -V/T = 2.003421 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 8 -124.095984608 6.14D-05 -4.24D-08 5 1 1 0 Virial theorem: -V/T = 2.003418 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 9 -124.095984609 7.62D-06 -4.68D-10 5 1 1 0 Virial theorem: -V/T = 2.003419 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 10 -124.095984609 9.08D-07 -3.64D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.095984608888 9.08D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.29381277 -7.78082512 -1.55359823 -0.72123319 -0.44602705 0.16069435 0.19261028 0.38994954 0.52879730 0.64595459 0.78354557 1.00618295 1.14948232 1.61255629 1.81851044 1.94391016 1.99494487 2.41667179 2.48093515 2.68602998 3.11641800 3.65856756 4.07881750 5.03624062 5.68349600 2 B1 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031 1.14804741 1.80879834 1.88187116 2.09329758 2.41453517 2.97632469 4.08658512 7.40586354 7.51858027 9.09380529 9.18255041 3 B2 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031 1.14804741 1.80879834 1.88187116 2.09329758 2.41453517 2.97632469 4.08658512 7.40586354 7.51858027 9.09380529 9.18255041 4 A2 0.52879730 1.81851044 1.99494487 2.41667179 7.42241864 8.90268823 E(LUMO) : 0.04755741 au (symmetry 2) - E(HOMO) : -0.44602705 au (symmetry 1) ------------------------------------------ gap : 0.49358445 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.351 0.071 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.095984608888 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -139.095984608888 @ Final gradient norm: 0.000000907611 Date and time (Linux) : Wed Oct 9 17:52:37 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 0.9981 -0.0090 0.0117 -0.0060 -0.0023 0.0003 2 B :s 0.0006 -0.0082 0.0938 -0.4906 -0.8407 -0.1741 -0.4111 3 B :s 0.0000 0.0026 -0.0040 -0.0143 -0.0082 0.2196 -1.0820 4 B :s -0.0000 -0.0015 -0.0175 0.1583 -0.0647 -1.1976 4.6347 5 B :pz -0.0005 0.0103 0.1066 -0.2583 0.4700 -0.6226 0.0278 6 B :pz 0.0017 -0.0087 -0.0326 0.0641 -0.0297 0.6247 0.2892 7 B :pz 0.0005 -0.0032 -0.0301 0.1065 -0.0863 -0.9850 -0.3964 8 B :dxx 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515 9 B :dyy 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515 10 B :dzz -0.0000 0.0008 0.0098 -0.0219 0.0134 0.0371 -0.1366 11 B :dxx -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099 12 B :dyy -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099 13 B :dzz 0.0005 0.0007 0.0041 -0.0140 0.0145 0.1723 -0.8435 14 B :fxxz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204 15 B :fyyz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204 16 B :fzzz -0.0001 0.0000 0.0043 -0.0070 0.0013 -0.0461 -0.0173 17 F :s 0.9948 0.0001 -0.0067 0.0024 0.0008 0.0075 -0.0019 18 F :s -0.0179 0.0011 0.9405 0.1828 0.0581 0.2575 -0.0183 19 F :s 0.0064 -0.0004 0.0028 -0.0023 -0.0013 -0.0925 0.0082 20 F :s -0.0008 0.0026 -0.0082 0.0825 0.0244 0.8226 0.0043 21 F :pz -0.0015 -0.0007 -0.0402 0.7792 -0.3613 -0.1895 -0.1290 22 F :pz 0.0003 -0.0002 -0.0149 0.0003 0.0034 -0.0213 0.0657 23 F :pz 0.0013 -0.0010 0.0072 -0.0061 -0.0305 -0.0676 -0.0989 27 F :dxx 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113 28 F :dyy 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113 29 F :dzz 0.0026 -0.0003 0.0063 -0.0142 0.0028 -0.0643 -0.0076 Orbital 8 9 10 11 12 13 14 1 B :s -0.0135 0.0000 -0.2386 0.4310 0.1483 -0.0604 0.0974 2 B :s -0.3386 0.0000 -1.2694 2.5740 0.4778 -0.2508 0.4130 3 B :s -0.2345 -0.0000 0.0533 -1.5018 0.1971 -0.0709 0.8050 4 B :s 1.1053 -0.0000 0.1729 3.3152 -1.2685 -0.2857 -1.1626 5 B :pz -0.6044 -0.0000 -0.4439 -0.1489 -0.1622 -3.2589 -3.9066 6 B :pz -1.2119 0.0000 -0.8933 -0.7260 0.1551 4.4409 8.0074 7 B :pz 1.3751 0.0000 0.0263 -0.0354 -0.4734 0.0523 1.2333 8 B :dxx -0.0331 0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931 9 B :dyy -0.0331 -0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931 10 B :dzz -0.0230 0.0000 0.0210 -0.2029 0.0975 -0.0955 0.1370 11 B :dxx -0.2643 -0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068 12 B :dyy -0.2643 0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068 13 B :dzz 0.1138 0.0000 -0.8715 -1.7966 -0.2517 -0.1601 1.6488 14 B :fxxz 0.0637 -0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962 15 B :fyyz 0.0637 0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962 16 B :fzzz 0.1038 -0.0000 -0.0292 -0.0102 0.0527 -0.3822 -0.4030 17 F :s 0.0132 0.0000 -0.0632 -0.0395 0.0287 -0.0527 0.1966 18 F :s 0.1389 0.0000 0.0705 -0.0281 -0.0145 -0.4544 0.9105 19 F :s 0.1055 -0.0000 0.0534 -0.0155 -0.2894 -0.6580 0.8800 20 F :s -0.8656 -0.0000 1.4494 1.2594 1.6186 3.6599 -7.7468 21 F :pz -0.4623 -0.0000 -0.0998 0.0082 -0.2913 -0.0638 0.0591 22 F :pz 0.0616 0.0000 0.2232 0.1003 -1.1114 0.2629 -0.6869 23 F :pz -0.0148 0.0000 -1.2298 -0.8026 1.3820 -0.6648 2.6652 24 F :dxx 0.0092 -0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554 25 F :dyy 0.0092 0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554 26 F :dzz 0.0083 -0.0000 0.0027 0.0001 -0.0241 -0.0636 0.0639 27 F :dxx 0.0935 -0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754 28 F :dyy 0.0935 0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754 29 F :dzz 0.0463 0.0000 0.0494 0.0070 -0.2085 -0.5140 0.7656 30 F :fxxz -0.0059 0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379 31 F :fyyz -0.0059 -0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379 32 F :fzzz -0.0032 0.0000 -0.0159 -0.0062 0.0751 -0.0184 0.0377 Orbital 15 8 B :dxx 0.0428 9 B :dyy -0.0428 11 B :dxx -0.0485 12 B :dyy 0.0485 14 B :fxxz 0.4461 15 B :fyyz -0.4461 27 F :dxx 0.1703 28 F :dyy -0.1703 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305 2 B :px 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266 3 B :px 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514 4 B :dxz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207 5 B :dxz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106 6 B :fxxx 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 7 B :fxyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 8 B :fxzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207 9 F :px -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802 10 F :px 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045 11 F :px -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816 13 F :dxz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713 14 F :fxxx -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 15 F :fxyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 16 F :fxzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052 Orbital 8 9 10 11 1 B :px 0.0000 0.1233 -0.3386 -0.4110 2 B :px 0.0000 0.0478 5.5183 0.3201 3 B :px 0.0000 -0.1563 -0.6181 0.2272 4 B :dxz -0.0000 1.0130 -0.0226 0.2249 5 B :dxz 0.0000 -0.7272 0.1082 0.4142 6 B :fxxx -0.2041 0.0630 -0.8692 -0.0709 7 B :fxyy 0.6123 0.0630 -0.8692 -0.0709 8 B :fxzz -0.0000 -0.4175 -0.7501 0.5413 9 F :px -0.0000 -0.0355 0.0276 -0.1940 10 F :px 0.0000 0.1127 -0.0174 0.3902 11 F :px -0.0000 0.3826 -0.1609 -0.6180 12 F :dxz -0.0000 0.0137 0.0025 0.0021 13 F :dxz -0.0000 0.0606 0.0613 1.1001 14 F :fxxx -0.0007 -0.0135 0.0012 -0.0290 15 F :fxyy 0.0022 -0.0135 0.0012 -0.0290 16 F :fxzz -0.0000 0.0012 -0.0002 -0.0157 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305 2 B :py 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266 3 B :py 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514 4 B :dyz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207 5 B :dyz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106 6 B :fxxy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 7 B :fyyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 8 B :fyzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207 9 F :py -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802 10 F :py 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045 11 F :py -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816 13 F :dyz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713 14 F :fxxy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 15 F :fyyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 16 F :fyzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052 Orbital 8 9 10 11 1 B :py 0.0000 0.1233 -0.3386 -0.4110 2 B :py 0.0000 0.0478 5.5183 0.3201 3 B :py 0.0000 -0.1563 -0.6181 0.2272 4 B :dyz -0.0000 1.0130 -0.0226 0.2249 5 B :dyz 0.0000 -0.7272 0.1082 0.4142 6 B :fxxy 0.6123 0.0630 -0.8692 -0.0709 7 B :fyyy -0.2041 0.0630 -0.8692 -0.0709 8 B :fyzz -0.0000 -0.4175 -0.7501 0.5413 9 F :py -0.0000 -0.0355 0.0276 -0.1940 10 F :py 0.0000 0.1127 -0.0174 0.3902 11 F :py -0.0000 0.3826 -0.1609 -0.6180 12 F :dyz -0.0000 0.0137 0.0025 0.0021 13 F :dyz -0.0000 0.0606 0.0613 1.1001 14 F :fxxy 0.0022 -0.0135 0.0012 -0.0290 15 F :fyyy -0.0007 -0.0135 0.0012 -0.0290 16 F :fyzz -0.0000 0.0012 -0.0002 -0.0157 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0475 -0.0856 -1.1928 0.0686 0.0097 -0.0083 2 B :dxy -1.0235 0.0969 0.6108 -0.1424 0.0189 0.0459 3 B :fxyz -0.0114 -0.8921 0.0407 -0.4702 0.0792 0.0644 4 F :dxy -0.0025 0.0063 0.0003 -0.0074 -0.0333 1.1613 5 F :dxy -0.0153 -0.3406 0.0525 0.9602 0.0049 -0.5922 6 F :fxyz 0.0006 0.0110 0.0041 0.0035 1.0020 0.0338 Total CPU time used in SIRIUS : 0.41 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 17:52:37 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4556353303987919 Iter. 1: Coupled cluster CC2 energy : -124.4551292030193110 Iter. 2: Coupled cluster CC2 energy : -124.4614606225932647 Iter. 3: Coupled cluster CC2 energy : -124.4648210293312758 Iter. 4: Coupled cluster CC2 energy : -124.4651420970963756 Iter. 5: Coupled cluster CC2 energy : -124.4651782869220824 Iter. 6: Coupled cluster CC2 energy : -124.4652337189294116 Iter. 7: Coupled cluster CC2 energy : -124.4652445719107163 Iter. 8: Coupled cluster CC2 energy : -124.4652399361841759 Iter. 9: Coupled cluster CC2 energy : -124.4652397339604164 Iter. 10: Coupled cluster CC2 energy : -124.4652397867410230 Iter. 11: Coupled cluster CC2 energy : -124.4652396915595887 Iter. 12: Coupled cluster CC2 energy : -124.4652396568045418 Iter. 13: Coupled cluster CC2 energy : -124.4652396268727443 Iter. 14: Coupled cluster CC2 energy : -124.4652396119272879 Iter. 15: Coupled cluster CC2 energy : -124.4652396041684597 CC2 energy converged to within 0.10D-07 is -124.465239604168 Final 2-norm of the CC vector function: 5.79448488D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0959846089 Total MP2 energy: -124.4556353304 Total CC2 energy: -124.4652396042 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2834172082 7.7121745445 2 0.2909792955 7.9179494075 3 0.3670488582 9.9879075040 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.181822395952523 @@ 1 2 -124.174260308649693 @@ 1 3 -124.098190745979892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0134 % Double Excitation Contribution : 7.9866 % ||T1||/||T2|| : 3.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.655908 | | 3 3 | 1 1 | 151 | | -0.655906 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | -0.060225 | | 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | 0.060225 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.097166 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.097166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0992 % Double Excitation Contribution : 9.9008 % ||T1||/||T2|| : 3.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.251857 | | 2 2 | 1 1 | 136 | | 0.616284 | | 3 3 | 1 1 | 151 | | 0.616259 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093228 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.156753 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.093225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.189841 Printed all double excitations greater than 0.062931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4662 % Double Excitation Contribution : 4.5338 % ||T1||/||T2|| : 4.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.867621 | | 1 1 | 2 5 | 110 | | 0.246410 | | 2 2 | 1 1 | 136 | | -0.217861 | | 3 3 | 1 1 | 151 | | -0.217861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.049421 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.045518 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.049119 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.049120 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.061145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042585 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2714435994 7.3863560747 2 0.2794194312 7.6033894995 3 0.2819346188 7.6718312340 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.193796004763286 @@ 1 2 -124.185820172918682 @@ 1 3 -124.183304985376381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1475 % Double Excitation Contribution (+/-): 1.4631 % / 1.3894 % ||T1||/||T2|| : 5.8358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662471 | | 3 3 | 1 1 | 151 | | 0.662609 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8577 % Double Excitation Contribution (+/-): 0.9234 % / 2.2188 % ||T1||/||T2|| : 5.5519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.672413 | | 3 3 | 1 1 | 151 | | -0.672361 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.082961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1614 % Double Excitation Contribution (+/-): 0.2844 % / 0.5541 % ||T1||/||T2|| : 10.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.857944 | | 1 1 | 3 5 | 111 | | 0.437988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 3 | 82 55 | (-) 3376 | 0.003678 | | 1 1 1 1 | 5 1 4 3 | 86 55 | (+) 3710 | 0.004223 | | 1 1 1 1 | 1 5 4 3 | 82 59 | (-) 3380 | 0.003736 | | 1 1 1 1 | 2 1 4 4 | 83 82 | (-) 3485 | 0.005959 | | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.011704 | | 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | 0.008897 | | 1 1 1 1 | 1 1 5 4 | 109 82 | (-) 5968 | -0.011579 | | 1 1 1 1 | 3 1 5 4 | 111 82 | (+) 6187 | -0.011748 | | 1 1 1 1 | 3 1 5 4 | 111 82 | (-) 6187 | -0.011819 | | 1 1 1 1 | 5 1 5 4 | 113 82 | (+) 6410 | -0.003765 | | 1 1 1 1 | 7 1 5 4 | 115 82 | (-) 6637 | -0.005291 | | 1 1 1 1 | 1 2 5 4 | 109 83 | (-) 5969 | -0.004314 | | 1 1 1 1 | 1 3 5 4 | 109 84 | (-) 5970 | -0.005350 | | 1 1 1 1 | 5 3 5 4 | 113 84 | (+) 6412 | 0.004420 | | 1 1 1 1 | 7 3 5 4 | 115 84 | (+) 6639 | -0.003692 | | 1 1 1 1 | 14 3 5 4 | 122 84 | (-) 7465 | -0.004461 | | 1 1 1 1 | 3 5 5 4 | 111 86 | (-) 6191 | 0.005258 | | 1 1 1 1 | 7 7 5 4 | 115 88 | (-) 6643 | -0.003972 | | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015803 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.011811 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.007053 | | 1 1 1 1 | 6 1 5 5 | 114 109 | (-) 6550 | -0.007880 | | 1 1 1 1 | 7 1 5 5 | 115 109 | (-) 6664 | 0.004055 | | 1 1 1 1 | 8 1 5 5 | 116 109 | (-) 6779 | -0.004197 | | 1 1 1 1 | 11 1 5 5 | 119 109 | (-) 7130 | 0.005194 | | 1 1 1 1 | 5 3 5 5 | 113 111 | (-) 6439 | 0.006472 | | 1 1 1 1 | 6 3 5 5 | 114 111 | (-) 6552 | 0.003672 | | 1 1 1 1 | 11 3 5 5 | 119 111 | (-) 7132 | 0.006242 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.017876 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.013558 | | 2 1 2 1 | 2 1 1 4 | 137 82 | (+) 9398 | -0.004052 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | 0.006446 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | 0.007409 | | 2 1 2 1 | 4 1 1 4 | 139 82 | (+) 9673 | -0.008106 | | 2 1 2 1 | 4 1 1 4 | 139 82 | (-) 9673 | -0.009000 | | 2 1 2 1 | 1 3 1 4 | 136 84 | (+) 9264 | 0.012326 | | 2 1 2 1 | 4 3 1 4 | 139 84 | (-) 9675 | -0.003686 | | 2 1 2 1 | 1 7 1 4 | 136 88 | (+) 9268 | 0.004094 | | 2 1 2 1 | 1 7 1 4 | 136 88 | (-) 9268 | -0.003904 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.012207 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.006224 | | 2 1 2 1 | 1 3 1 5 | 136 111 | (+) 9291 | -0.005066 | | 2 1 2 1 | 1 3 1 5 | 136 111 | (-) 9291 | 0.009210 | | 2 1 2 1 | 2 3 1 5 | 137 111 | (+) 9427 | 0.004389 | | 2 1 2 1 | 4 3 1 5 | 139 111 | (+) 9702 | -0.004190 | | 2 1 2 1 | 4 3 1 5 | 139 111 | (-) 9702 | -0.005448 | | 2 1 2 1 | 1 5 1 5 | 136 113 | (+) 9293 | 0.004185 | | 2 1 2 1 | 1 5 1 5 | 136 113 | (-) 9293 | 0.006614 | | 2 1 2 1 | 1 7 1 5 | 136 115 | (-) 9295 | 0.005447 | | 2 1 2 1 | 4 7 1 5 | 139 115 | (+) 9706 | -0.004045 | | 2 1 2 1 | 4 7 1 5 | 139 115 | (-) 9706 | -0.004130 | | 2 1 2 1 | 1 8 1 5 | 136 116 | (+) 9296 | -0.004170 | | 2 1 2 1 | 1 11 1 5 | 136 119 | (-) 9299 | 0.003933 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.017874 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.013561 | | 3 1 3 1 | 2 1 1 4 | 152 82 | (+) 11558 | -0.004051 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | 0.006447 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | 0.007409 | | 3 1 3 1 | 4 1 1 4 | 154 82 | (+) 11863 | -0.008106 | | 3 1 3 1 | 4 1 1 4 | 154 82 | (-) 11863 | -0.008999 | | 3 1 3 1 | 1 3 1 4 | 151 84 | (+) 11409 | 0.012321 | | 3 1 3 1 | 4 3 1 4 | 154 84 | (-) 11865 | -0.003686 | | 3 1 3 1 | 1 7 1 4 | 151 88 | (+) 11413 | 0.004091 | | 3 1 3 1 | 1 7 1 4 | 151 88 | (-) 11413 | -0.003901 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.012204 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.006223 | | 3 1 3 1 | 1 3 1 5 | 151 111 | (+) 11436 | -0.005062 | | 3 1 3 1 | 1 3 1 5 | 151 111 | (-) 11436 | 0.009206 | | 3 1 3 1 | 2 3 1 5 | 152 111 | (+) 11587 | 0.004387 | | 3 1 3 1 | 4 3 1 5 | 154 111 | (+) 11892 | -0.004190 | | 3 1 3 1 | 4 3 1 5 | 154 111 | (-) 11892 | -0.005448 | | 3 1 3 1 | 1 5 1 5 | 151 113 | (+) 11438 | 0.004185 | | 3 1 3 1 | 1 5 1 5 | 151 113 | (-) 11438 | 0.006613 | | 3 1 3 1 | 1 7 1 5 | 151 115 | (-) 11440 | 0.005445 | | 3 1 3 1 | 4 7 1 5 | 154 115 | (+) 11896 | -0.004045 | | 3 1 3 1 | 4 7 1 5 | 154 115 | (-) 11896 | -0.004130 | | 3 1 3 1 | 1 8 1 5 | 151 116 | (+) 11441 | -0.004170 | | 3 1 3 1 | 1 11 1 5 | 151 119 | (-) 11444 | 0.003932 | | 2 2 2 2 | 3 1 1 1 | 138 136 | (-) 9589 | 0.005300 | | 2 2 2 2 | 4 1 1 1 | 139 136 | (-) 9727 | -0.005877 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.018192 | | 3 2 3 2 | 2 1 1 1 | 152 136 | (+) 11612 | -0.004284 | | 3 2 3 2 | 3 1 1 1 | 153 136 | (-) 11764 | 0.004606 | | 3 2 3 2 | 4 1 1 1 | 154 136 | (+) 11917 | -0.004160 | | 3 2 3 2 | 4 1 1 1 | 154 136 | (-) 11917 | -0.005076 | | 3 2 3 2 | 1 2 1 1 | 151 137 | (+) 11462 | -0.004284 | | 3 2 3 2 | 1 3 1 1 | 151 138 | (-) 11463 | -0.004603 | | 3 2 3 2 | 1 4 1 1 | 151 139 | (+) 11464 | -0.004156 | | 3 2 3 2 | 1 4 1 1 | 151 139 | (-) 11464 | 0.005072 | | 3 3 3 3 | 3 1 1 1 | 153 151 | (-) 11779 | 0.005295 | | 3 3 3 3 | 4 1 1 1 | 154 151 | (-) 11932 | -0.005872 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.005976 | | 2 2 1 1 | 3 1 5 4 | 63 46 | (-) 15694 | 0.005441 | | 2 2 1 1 | 1 2 5 4 | 61 47 | (-) 15572 | -0.004530 | | 2 2 1 1 | 1 3 5 4 | 61 48 | (-) 15573 | 0.004323 | | 2 2 1 1 | 3 1 5 5 | 63 61 | (-) 15709 | 0.010045 | | 2 2 1 1 | 3 2 5 5 | 63 62 | (-) 15710 | -0.004005 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.007835 | | 1 2 2 1 | 4 1 1 5 | 79 61 | (-) 16837 | -0.005124 | | 4 2 3 1 | 1 1 1 5 | 103 61 | (-) 19009 | -0.005123 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.005976 | | 3 3 1 1 | 3 1 5 4 | 63 46 | (-) 21580 | 0.005441 | | 3 3 1 1 | 1 2 5 4 | 61 47 | (-) 21458 | -0.004530 | | 3 3 1 1 | 1 3 5 4 | 61 48 | (-) 21459 | 0.004323 | | 3 3 1 1 | 3 1 5 5 | 63 61 | (-) 21595 | 0.010045 | | 3 3 1 1 | 3 2 5 5 | 63 62 | (-) 21596 | -0.004005 | | 4 3 2 1 | 1 1 1 5 | 76 61 | (-) 22492 | -0.005125 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.007834 | | 1 3 3 1 | 4 1 1 5 | 85 61 | (-) 23212 | 0.005123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.003663 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2151815051 5.8553866091 2 0.4076773046 11.0934637689 3 0.4215584208 11.4711881560 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.250058099108870 @@ 2 2 -124.057562299578251 @@ 2 3 -124.043681183342329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0352 % Double Excitation Contribution : 3.9648 % ||T1||/||T2|| : 4.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927977 | | 2 1 | 2 5 | 62 | | -0.222085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.045804 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059578 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.051714 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.046052 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.043284 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.043284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3862 % Double Excitation Contribution : 7.6138 % ||T1||/||T2|| : 3.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.552225 | | 2 1 | 1 4 | 46 | | 0.728700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055418 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.064252 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.065181 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.070314 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.072405 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | 0.059439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4447 % Double Excitation Contribution : 7.5553 % ||T1||/||T2|| : 3.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.767833 | | 1 2 | 3 1 | 78 | | 0.214758 | | 2 1 | 1 4 | 46 | | 0.473876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | -0.058390 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.055667 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.101035 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.083707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1111951962 3.0257752072 2 0.3667249680 9.9790940046 3 0.4001990759 10.8899708160 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.354044407929223 @@ 2 2 -124.098514636132847 @@ 2 3 -124.065040528223221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5845 % Double Excitation Contribution (+/-): 0.0996 % / 0.3159 % ||T1||/||T2|| : 15.4809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934444 | | 2 1 | 2 5 | 62 | | -0.334555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013143 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.014582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3771 % Double Excitation Contribution (+/-): 0.7516 % / 1.8713 % ||T1||/||T2|| : 6.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.914465 | | 2 1 | 2 4 | 47 | | -0.272814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045958 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042845 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045463 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.033716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.6715 % / 1.7380 % ||T1||/||T2|| : 6.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.920182 | | 1 2 | 3 1 | 78 | | -0.290646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.033591 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.031078 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.054645 | | 1 1 2 1 | 19 8 1 5 | 94 116 | (-) 12514 | 0.031247 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.042429 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.048693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2151815051 5.8553866091 2 0.4076773046 11.0934637689 3 0.4215584208 11.4711881560 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.250058099108870 @@ 3 2 -124.057562299578251 @@ 3 3 -124.043681183342329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0352 % Double Excitation Contribution : 3.9648 % ||T1||/||T2|| : 4.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927977 | | 3 1 | 2 5 | 62 | | -0.222085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.045804 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.051714 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059578 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.043284 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.046052 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.043284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3862 % Double Excitation Contribution : 7.6138 % ||T1||/||T2|| : 3.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.552225 | | 3 1 | 1 4 | 46 | | 0.728700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055418 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.065181 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.064252 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070314 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | 0.059439 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.072405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4447 % Double Excitation Contribution : 7.5553 % ||T1||/||T2|| : 3.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.767833 | | 1 3 | 3 1 | 84 | | 0.214758 | | 3 1 | 1 4 | 46 | | 0.473876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | -0.058390 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.083707 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.101035 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.055667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1111951962 3.0257752072 2 0.3667249680 9.9790940046 3 0.4001990759 10.8899708160 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.354044407929223 @@ 3 2 -124.098514636132862 @@ 3 3 -124.065040528223221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5845 % Double Excitation Contribution (+/-): 0.0996 % / 0.3159 % ||T1||/||T2|| : 15.4809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934444 | | 3 1 | 2 5 | 62 | | -0.334555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013143 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.014582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3771 % Double Excitation Contribution (+/-): 0.7516 % / 1.8713 % ||T1||/||T2|| : 6.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.914465 | | 3 1 | 2 4 | 47 | | -0.272814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045463 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045958 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.033716 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.6715 % / 1.7380 % ||T1||/||T2|| : 6.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.920182 | | 1 3 | 3 1 | 84 | | -0.290646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.033591 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.048693 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.054645 | | 3 1 1 1 | 4 18 2 5 | 19 126 | (-) 13519 | 0.031247 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.031078 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.042429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2834178559 7.7121921691 2 0.2848039821 7.7499105802 3 0.5650183944 15.3749326159 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.181821748258159 @@ 4 2 -124.180435622112583 @@ 4 3 -123.900221209763444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2376 % Double Excitation Contribution : 9.7624 % ||T1||/||T2|| : 3.0403 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 | 46 | | 0.649419 | | 3 2 | 1 1 | 31 | | 0.649674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.092443 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092410 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100005 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.100038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.189987 Printed all double excitations greater than 0.062490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8926 % Double Excitation Contribution : 9.1074 % ||T1||/||T2|| : 3.1591 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 | 46 | | -0.651933 | | 3 2 | 1 1 | 31 | | 0.651977 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088841 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.088835 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.088835 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.190675 Printed all double excitations greater than 0.060357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2961 % Double Excitation Contribution : 9.7039 % ||T1||/||T2|| : 3.0504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.648042 | | 3 2 | 2 1 | 32 | | 0.647935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.097058 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.097039 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.088409 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.088426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062302 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2794206008 7.6034213244 2 0.2843020878 7.7362533426 3 0.5659316873 15.3997845799 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.185819003374775 @@ 4 2 -124.180937516377483 @@ 4 3 -123.899307916863293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8578 % Double Excitation Contribution (+/-): 0.9234 % / 2.2188 % ||T1||/||T2|| : 5.5520 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 | 46 | | 0.672393 | | 3 2 | 1 1 | 31 | | 0.672375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039510 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039511 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.043448 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6095 % Double Excitation Contribution (+/-): 0.9493 % / 2.4413 % ||T1||/||T2|| : 5.3380 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 | 46 | | 0.672364 | | 3 2 | 1 1 | 31 | | -0.672361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.041838 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041837 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049716 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.049716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3041 % Double Excitation Contribution (+/-): 1.1899 % / 2.5060 % ||T1||/||T2|| : 5.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.670427 | | 3 2 | 2 1 | 32 | | 0.670092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.038553 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.049509 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.049481 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.045017 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.038574 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.045043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038450 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4652396041684597 Iter. 1: Coupled cluster CCSD energy : -124.4544082450906473 Iter. 2: Coupled cluster CCSD energy : -124.4630569716626383 Iter. 3: Coupled cluster CCSD energy : -124.4681773315724627 Iter. 4: Coupled cluster CCSD energy : -124.4674984787555161 Iter. 5: Coupled cluster CCSD energy : -124.4675888897507292 Iter. 6: Coupled cluster CCSD energy : -124.4674924068676489 Iter. 7: Coupled cluster CCSD energy : -124.4674657374372941 Iter. 8: Coupled cluster CCSD energy : -124.4674624077671012 Iter. 9: Coupled cluster CCSD energy : -124.4674634235453112 Iter. 10: Coupled cluster CCSD energy : -124.4674624249834380 Iter. 11: Coupled cluster CCSD energy : -124.4674626687310308 Iter. 12: Coupled cluster CCSD energy : -124.4674625379863784 Iter. 13: Coupled cluster CCSD energy : -124.4674625362247440 CCSD energy converged to within 0.10D-07 is -124.467462536225 Final 2-norm of the CC vector function: 1.51723287D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4652396042 Total CCSD energy: -124.4674625362 +--------------------------------------------+ ! 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: 27462 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 0.3070453923 8.3551301409 2 0.3299928234 8.9795615045 3 0.3805069841 10.3541217376 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.160417143881702 @@ 1 2 -124.137469712809306 @@ 1 3 -124.086955552173592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7158 % Double Excitation Contribution : 8.2842 % ||T1||/||T2|| : 3.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.654606 | | 3 3 | 1 1 | 151 | | -0.654606 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.058243 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.058243 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.062913 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.062913 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060890 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2764 % Double Excitation Contribution : 6.7236 % ||T1||/||T2|| : 3.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.515890 | | 1 1 | 3 5 | 111 | | 0.200436 | | 2 2 | 1 1 | 136 | | 0.533139 | | 3 3 | 1 1 | 151 | | 0.533139 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053015 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053015 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.074913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.193159 Printed all double excitations greater than 0.051860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2043 % Double Excitation Contribution : 9.7957 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.664875 | | 1 1 | 2 5 | 110 | | 0.309197 | | 2 2 | 1 1 | 136 | | -0.393607 | | 3 3 | 1 1 | 151 | | -0.393607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.067289 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.102258 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.097415 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.102258 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.097415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062596 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.2874919734 7.8230545465 2 0.2916305999 7.9356723012 3 0.3020339300 8.2187613143 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.179970562786750 @@ 1 2 -124.175831936328450 @@ 1 3 -124.165428606203520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9999 % Double Excitation Contribution (+/-): 0.2134 % / 0.7867 % ||T1||/||T2|| : 9.9492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.867573 | | 1 1 | 3 5 | 111 | | 0.448707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.020185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6126 % Double Excitation Contribution (+/-): 0.9820 % / 1.4054 % ||T1||/||T2|| : 6.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.669983 | | 3 3 | 1 1 | 151 | | 0.669982 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.032323 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.032323 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.197598 Printed all double excitations greater than 0.030902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4660 % Double Excitation Contribution (+/-): 0.7105 % / 1.8235 % ||T1||/||T2|| : 6.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.673936 | | 3 3 | 1 1 | 151 | | -0.673937 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2180030111 5.9321636930 2 0.4143246266 11.2743466017 3 0.4298577529 11.6970244697 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.249459525161740 @@ 2 2 -124.053137909636845 @@ 2 3 -124.037604783329641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0829 % Double Excitation Contribution : 5.9171 % ||T1||/||T2|| : 3.9875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.920343 | | 2 1 | 2 5 | 62 | | -0.228947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084700 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.078714 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.051104 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.057231 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063056 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2531 % Double Excitation Contribution : 10.7469 % ||T1||/||T2|| : 2.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.567324 | | 1 2 | 3 1 | 78 | | -0.199807 | | 2 1 | 1 4 | 46 | | 0.693283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.122470 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092982 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.108796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.188948 Printed all double excitations greater than 0.065565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3821 % Double Excitation Contribution : 8.6179 % ||T1||/||T2|| : 3.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.729258 | | 1 2 | 3 1 | 78 | | 0.262031 | | 2 1 | 1 4 | 46 | | 0.490663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061771 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.075884 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.073857 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.068012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.191188 Printed all double excitations greater than 0.058713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1189412530 3.2365561333 2 0.3758735068 10.2280384071 3 0.4053596861 11.0303981613 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.348521283243073 @@ 2 2 -124.091589029451896 @@ 2 3 -124.062102850139652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0858 % / 0.4988 % ||T1||/||T2|| : 13.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933397 | | 2 1 | 2 5 | 62 | | -0.334641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020440 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2476 % Double Excitation Contribution (+/-): 0.5172 % / 2.2352 % ||T1||/||T2|| : 5.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.902296 | | 2 1 | 2 4 | 47 | | -0.272900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.040307 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.034987 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.043759 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7485 % Double Excitation Contribution (+/-): 0.3763 % / 1.8751 % ||T1||/||T2|| : 6.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.890613 | | 1 2 | 3 1 | 78 | | -0.341568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.037857 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.041470 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.038734 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.031614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030010 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2180030111 5.9321636930 2 0.4143246266 11.2743466017 3 0.4298577529 11.6970244697 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.249459525161740 @@ 3 2 -124.053137909636845 @@ 3 3 -124.037604783329641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0829 % Double Excitation Contribution : 5.9171 % ||T1||/||T2|| : 3.9875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.920343 | | 3 1 | 2 5 | 62 | | -0.228947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084700 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.078714 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063056 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.051104 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.057231 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2531 % Double Excitation Contribution : 10.7469 % ||T1||/||T2|| : 2.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.567324 | | 1 3 | 3 1 | 84 | | -0.199807 | | 3 1 | 1 4 | 46 | | 0.693283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.122470 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092982 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.108796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.188948 Printed all double excitations greater than 0.065565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3821 % Double Excitation Contribution : 8.6179 % ||T1||/||T2|| : 3.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.729258 | | 1 3 | 3 1 | 84 | | 0.262031 | | 3 1 | 1 4 | 46 | | 0.490663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061771 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.068012 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.075884 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.073857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.191188 Printed all double excitations greater than 0.058713 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1189412530 3.2365561333 2 0.3758735068 10.2280384071 3 0.4053596861 11.0303981613 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.348521283243073 @@ 3 2 -124.091589029451896 @@ 3 3 -124.062102850139652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0858 % / 0.4988 % ||T1||/||T2|| : 13.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933397 | | 3 1 | 2 5 | 62 | | -0.334641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020440 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2476 % Double Excitation Contribution (+/-): 0.5172 % / 2.2352 % ||T1||/||T2|| : 5.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.902296 | | 3 1 | 2 4 | 47 | | -0.272900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.040307 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.034987 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.043759 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.049180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7485 % Double Excitation Contribution (+/-): 0.3763 % / 1.8751 % ||T1||/||T2|| : 6.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.890613 | | 1 3 | 3 1 | 84 | | -0.341568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.031614 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.038734 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.037857 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.041470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030010 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.3070435041 8.3550787591 2 0.3102647251 8.4427326421 3 0.4202288712 11.4350092705 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.160419032129852 @@ 4 2 -124.157197811102051 @@ 4 3 -124.047233665018339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2990 % Double Excitation Contribution : 9.7010 % ||T1||/||T2|| : 3.0509 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 | 46 | | 0.649530 | | 3 2 | 1 1 | 31 | | 0.649530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.120877 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.066008 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.066008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.190052 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7269 % Double Excitation Contribution : 7.2731 % ||T1||/||T2|| : 3.5706 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 | 46 | | -0.658582 | | 3 2 | 1 1 | 31 | | 0.658582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.059197 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.056254 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056466 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056466 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056466 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.059197 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.056254 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.053938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1024 % Double Excitation Contribution : 89.8976 % ||T1||/||T2|| : 0.3352 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 | 46 | | 0.105295 | | 3 2 | 1 1 | 31 | | 0.105295 | | 4 1 | 1 5 | 25 | | 0.272528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.840936 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.274381 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.274381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.063569 Printed all double excitations greater than 0.189629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.3020355154 8.2188044554 2 0.3060726592 8.3286607246 3 0.3999551709 10.8833338233 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.165427020796471 @@ 4 2 -124.161389877062845 @@ 4 3 -124.067507365282665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4659 % Double Excitation Contribution (+/-): 0.7108 % / 1.8232 % ||T1||/||T2|| : 6.2018 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 | 46 | | 0.673935 | | 3 2 | 1 1 | 31 | | 0.673935 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.010505 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.009989 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014344 | | 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.007317 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.007646 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.014804 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.014804 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.007646 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.010505 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.009989 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014344 | | 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.007317 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007819 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.009766 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.008571 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.031352 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.030831 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.029839 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.029270 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009786 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.011094 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008752 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.012179 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022567 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010456 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014375 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.012660 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.016014 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.008335 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007846 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.007377 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.012361 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.008128 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.006741 | | 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008462 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008874 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | -0.007658 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | 0.010444 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.015666 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.021868 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.011052 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013990 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022567 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014375 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.016014 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027616 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017678 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.021794 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.008335 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007846 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.007377 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.012361 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.008128 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.006741 | | 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008462 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006985 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.012660 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007819 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | -0.008571 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006985 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.009766 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.008571 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.031352 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.030831 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.029839 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.029270 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009786 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.011094 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008752 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.012179 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010456 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008874 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | -0.007658 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | 0.010444 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.015666 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.021868 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.011052 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013990 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027616 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017678 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.021794 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.006461 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | -0.008571 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.006461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.006368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5440 % Double Excitation Contribution (+/-): 0.7320 % / 2.7240 % ||T1||/||T2|| : 5.2854 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 | 46 | | 0.671926 | | 3 2 | 1 1 | 31 | | -0.671926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.072576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6560 % Double Excitation Contribution (+/-): 2.4362 % / 84.9078 % ||T1||/||T2|| : 0.3807 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 | 46 | | 0.244148 | | 3 2 | 1 1 | 31 | | -0.244148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.810898 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.281486 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.281486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.071151 Printed all double excitations greater than 0.186916 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4674625362247440 Iter. 1: Coupled cluster CC3 energy : -124.4829337954348745 Iter. 2: Coupled cluster CC3 energy : -124.4820552183995517 Iter. 3: Coupled cluster CC3 energy : -124.4830133586511351 Iter. 4: Coupled cluster CC3 energy : -124.4834265089248930 Iter. 5: Coupled cluster CC3 energy : -124.4834009330799347 Iter. 6: Coupled cluster CC3 energy : -124.4833751357478349 Iter. 7: Coupled cluster CC3 energy : -124.4833830105589811 Iter. 8: Coupled cluster CC3 energy : -124.4833815896095217 Iter. 9: Coupled cluster CC3 energy : -124.4833816233219324 Iter. 10: Coupled cluster CC3 energy : -124.4833816815653194 Iter. 11: Coupled cluster CC3 energy : -124.4833816493131309 Iter. 12: Coupled cluster CC3 energy : -124.4833816409654048 CC3 energy converged to within 0.10D-07 is -124.483381640965 Final 2-norm of the CC vector function: 3.62469398D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4674625362 Total CC3 energy: -124.4833816410 +--------------------------------------------+ ! 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: 27462 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= 0.380507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913467490 7.9279483253 2 0.3071373447 8.3576322910 3 0.3693606525 10.0508146285 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192034891966884 @@ 1 2 -124.176244296298023 @@ 1 3 -124.114020988418218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7829 % Double Excitation Contribution : 14.2171 % ||T1||/||T2|| : 2.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.630056 | | 3 3 | 1 1 | 151 | | -0.630056 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.089802 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.078026 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.089802 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.078026 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108433 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.108433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.185238 Printed all double excitations greater than 0.075411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3548 % Double Excitation Contribution : 14.6452 % ||T1||/||T2|| : 2.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.442734 | | 2 2 | 1 1 | 136 | | 0.530478 | | 3 3 | 1 1 | 151 | | 0.530478 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.087405 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.087405 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.098531 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.176134 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.098531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 Printed all single excitations greater than 0.184775 Printed all double excitations greater than 0.076538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8454 % Double Excitation Contribution : 14.1546 % ||T1||/||T2|| : 2.4627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.756321 | | 1 1 | 2 5 | 110 | | 0.339945 | | 2 2 | 1 1 | 136 | | -0.249489 | | 3 3 | 1 1 | 151 | | -0.249489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078419 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.088321 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.138186 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.119744 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.138186 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.119744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.185306 Printed all double excitations greater than 0.075245 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= 0.369361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291467 7.931221 2 0.307355 8.363550 3 0.369434 10.052805 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.113947832543445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8311 % Double Excitation Contribution : 14.1689 % ||T1||/||T2|| : 2.4612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.630243 | | 3 3 | 1 1 | 151 | | -0.630243 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.089584 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.077876 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.089584 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.077876 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108041 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.108041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.185290 Printed all double excitations greater than 0.075283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4434 % Double Excitation Contribution : 14.5566 % ||T1||/||T2|| : 2.4228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.443048 | | 2 2 | 1 1 | 136 | | 0.530769 | | 3 3 | 1 1 | 151 | | 0.530769 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.087138 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.087138 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.098082 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.175084 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.098082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.184871 Printed all double excitations greater than 0.076306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8684 % Double Excitation Contribution : 14.1316 % ||T1||/||T2|| : 2.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.755810 | | 1 1 | 2 5 | 110 | | 0.339916 | | 2 2 | 1 1 | 136 | | -0.250454 | | 3 3 | 1 1 | 151 | | -0.250454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078340 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.087999 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.138076 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.119694 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.138076 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.119694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.185330 Printed all double excitations greater than 0.075184 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= 0.307355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292119 7.948973 2 0.308482 8.394228 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= 0.308482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292107 7.948633 2 0.308463 8.393702 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.174918761165856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0960 % Double Excitation Contribution : 13.9040 % ||T1||/||T2|| : 2.4884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.631328 | | 3 3 | 1 1 | 151 | | -0.631328 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.088309 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.077128 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.088309 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.077128 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.106069 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.106069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.185576 Printed all double excitations greater than 0.074576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8957 % Double Excitation Contribution : 14.1043 % ||T1||/||T2|| : 2.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.444381 | | 2 2 | 1 1 | 136 | | 0.532340 | | 3 3 | 1 1 | 151 | | 0.532340 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.085693 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.085693 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.095777 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.169775 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.095777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.185360 Printed all double excitations greater than 0.075111 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292269 7.953033 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292268 7.953023 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 -124.191113402308360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1604 % Double Excitation Contribution : 13.8396 % ||T1||/||T2|| : 2.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.631582 | | 3 3 | 1 1 | 151 | | -0.631582 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.088046 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.076942 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.088046 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.076942 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.105550 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.105550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.185645 Printed all double excitations greater than 0.074403 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.302034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816373107 7.6637410684 2 0.2826209938 7.6905084475 3 0.2899485276 7.8899007843 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.201744330297672 @@ 1 2 -124.200760647188943 @@ 1 3 -124.193433113414798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0058 % Double Excitation Contribution (+/-): 2.0586 % / 1.9356 % ||T1||/||T2|| : 4.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.370383 | | 2 2 | 1 1 | 136 | | 0.601981 | | 3 3 | 1 1 | 151 | | 0.601981 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048166 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048166 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.079612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0611 % Double Excitation Contribution (+/-): 1.0085 % / 1.9305 % ||T1||/||T2|| : 5.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.679767 | | 1 1 | 3 5 | 111 | | -0.344751 | | 2 2 | 1 1 | 136 | | 0.419675 | | 3 3 | 1 1 | 151 | | 0.419675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043852 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043852 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.055837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197039 Printed all double excitations greater than 0.034287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0069 % Double Excitation Contribution (+/-): 1.3523 % / 3.6407 % ||T1||/||T2|| : 4.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662750 | | 3 3 | 1 1 | 151 | | -0.662750 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.045917 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.046957 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.045917 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.046957 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.097138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044690 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= 0.289949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281700 7.665446 2 0.282679 7.692091 3 0.290029 7.892086 Converged root to diff. -0.000080 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.193352816019996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0164 % Double Excitation Contribution (+/-): 2.0499 % / 1.9337 % ||T1||/||T2|| : 4.9095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.368501 | | 2 2 | 1 1 | 136 | | 0.602693 | | 3 3 | 1 1 | 151 | | 0.602693 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048088 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048088 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.079275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195976 Printed all double excitations greater than 0.039918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0658 % Double Excitation Contribution (+/-): 1.0057 % / 1.9284 % ||T1||/||T2|| : 5.7516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.678794 | | 1 1 | 3 5 | 111 | | -0.344319 | | 2 2 | 1 1 | 136 | | 0.420589 | | 3 3 | 1 1 | 151 | | 0.420589 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043803 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043803 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.055653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0284 % Double Excitation Contribution (+/-): 1.3472 % / 3.6244 % ||T1||/||T2|| : 4.3720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662840 | | 3 3 | 1 1 | 151 | | -0.662840 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.045815 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.046873 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.045815 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.046873 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.096682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044594 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= 0.282679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281744 7.666641 2 0.282720 7.693208 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.200661434222852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0298 % Double Excitation Contribution (+/-): 2.0408 % / 1.9294 % ||T1||/||T2|| : 4.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.369259 | | 2 2 | 1 1 | 136 | | 0.602485 | | 3 3 | 1 1 | 151 | | 0.602485 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048010 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048010 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.078988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0578 % Double Excitation Contribution (+/-): 1.0114 % / 1.9307 % ||T1||/||T2|| : 5.7436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.676138 | | 1 1 | 3 5 | 111 | | -0.343048 | | 2 2 | 1 1 | 136 | | 0.422992 | | 3 3 | 1 1 | 151 | | 0.422992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043825 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043825 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.055787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034305 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281737 7.666465 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.201644231540570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0298 % Double Excitation Contribution (+/-): 2.0408 % / 1.9294 % ||T1||/||T2|| : 4.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.369259 | | 2 2 | 1 1 | 136 | | 0.602485 | | 3 3 | 1 1 | 151 | | 0.602485 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048010 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048010 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.078988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039851 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.429858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154078337 5.8615453259 2 0.3937683121 10.7149808307 3 0.4198863459 11.4256886840 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.267973807218965 @@ 2 2 -124.089613328848131 @@ 2 3 -124.063495295022292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6181 % Double Excitation Contribution : 7.3819 % ||T1||/||T2|| : 3.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914847 | | 2 1 | 2 5 | 62 | | -0.220465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066009 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056741 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089986 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081845 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059219 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065667 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065753 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192477 Printed all double excitations greater than 0.054339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1935 % Double Excitation Contribution : 26.8065 % ||T1||/||T2|| : 1.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.290618 | | 2 1 | 1 4 | 46 | | 0.748975 | | 2 1 | 2 4 | 47 | | -0.186754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155562 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120730 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.164241 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.280492 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.122740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.171106 Printed all double excitations greater than 0.103550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0387 % Double Excitation Contribution : 16.9613 % ||T1||/||T2|| : 2.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.785630 | | 1 2 | 3 1 | 78 | | 0.309660 | | 2 1 | 1 4 | 46 | | 0.253862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.091849 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.127573 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.113900 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.120493 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.102477 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.150355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.182251 Printed all double excitations greater than 0.082368 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= 0.419886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215442 5.862467 2 0.393947 10.719855 3 0.419961 11.427708 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.063421093321594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6274 % Double Excitation Contribution : 7.3726 % ||T1||/||T2|| : 3.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914885 | | 2 1 | 2 5 | 62 | | -0.220500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065847 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056571 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089976 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081854 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059168 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065617 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065741 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3407 % Double Excitation Contribution : 26.6593 % ||T1||/||T2|| : 1.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.292227 | | 2 1 | 1 4 | 46 | | 0.749262 | | 2 1 | 2 4 | 47 | | -0.186783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155592 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120808 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.163197 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.279198 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.122088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.171278 Printed all double excitations greater than 0.103265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1237 % Double Excitation Contribution : 16.8763 % ||T1||/||T2|| : 2.2193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.785710 | | 1 2 | 3 1 | 78 | | 0.309437 | | 2 1 | 1 4 | 46 | | 0.255290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.091399 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.127243 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.113682 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.120147 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.102089 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.149267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.182344 Printed all double excitations greater than 0.082161 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= 0.393947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215528 5.864810 2 0.394397 10.732098 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= 0.394397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215526 5.864774 2 0.394390 10.731897 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.088991659445384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6509 % Double Excitation Contribution : 7.3491 % ||T1||/||T2|| : 3.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914976 | | 2 1 | 2 5 | 62 | | -0.220624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065432 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056129 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089952 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081857 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059033 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065502 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065711 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192511 Printed all double excitations greater than 0.054218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7059 % Double Excitation Contribution : 26.2941 % ||T1||/||T2|| : 1.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.296376 | | 2 1 | 1 4 | 46 | | 0.749906 | | 2 1 | 2 4 | 47 | | -0.186862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155977 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.121059 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.160504 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.275831 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.120355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.171704 Printed all double excitations greater than 0.102556 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216070 5.879564 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216069 5.879528 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.267312941032472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7943 % Double Excitation Contribution : 7.2057 % ||T1||/||T2|| : 3.5886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915508 | | 2 1 | 2 5 | 62 | | -0.221451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062947 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089730 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081803 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.058238 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.064807 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065517 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192660 Printed all double excitations greater than 0.053687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.405360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201683899 3.2699482286 2 0.3611102904 9.8263108548 3 0.3992880505 10.8651805521 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.363213251025002 @@ 2 2 -124.122271350544338 @@ 2 3 -124.084093590483818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1904 % Double Excitation Contribution (+/-): 0.1296 % / 0.6800 % ||T1||/||T2|| : 11.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934923 | | 2 1 | 2 5 | 62 | | -0.327593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024077 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4946 % Double Excitation Contribution (+/-): 1.9663 % / 6.5390 % ||T1||/||T2|| : 3.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.892873 | | 2 1 | 2 4 | 47 | | -0.275060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.099134 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.120663 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.065059 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.065223 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.100717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3635 % Double Excitation Contribution (+/-): 1.9007 % / 6.7358 % ||T1||/||T2|| : 3.2525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.867696 | | 1 2 | 3 1 | 78 | | -0.368272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.098962 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.087171 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.072454 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.062840 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.117602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058776 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= 0.399288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120174 3.270114 2 0.361209 9.829010 3 0.399361 10.867165 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.084020673475280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.1295 % / 0.6796 % ||T1||/||T2|| : 11.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934921 | | 2 1 | 2 5 | 62 | | -0.327607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024088 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5613 % Double Excitation Contribution (+/-): 1.9457 % / 6.4931 % ||T1||/||T2|| : 3.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.893143 | | 2 1 | 2 4 | 47 | | -0.275143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.098290 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.119828 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.064995 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.065175 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.099927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191375 Printed all double excitations greater than 0.058099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5672 % Double Excitation Contribution (+/-): 1.8419 % / 6.5909 % ||T1||/||T2|| : 3.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.868729 | | 1 2 | 3 1 | 78 | | -0.368423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.096620 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.085130 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.071778 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.062790 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.114828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191381 Printed all double excitations greater than 0.058079 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= 0.361209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120229 3.271608 2 0.361785 9.844683 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= 0.361785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120229 3.271604 2 0.361787 9.844728 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.121594548641639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1959 % Double Excitation Contribution (+/-): 0.1285 % / 0.6756 % ||T1||/||T2|| : 11.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934888 | | 2 1 | 2 5 | 62 | | -0.327766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024038 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9488 % Double Excitation Contribution (+/-): 1.8259 % / 6.2253 % ||T1||/||T2|| : 3.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.894686 | | 2 1 | 2 4 | 47 | | -0.275654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.093281 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.114784 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.064618 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.064899 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.095252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120520 3.279527 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120520 3.279526 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.362861282888773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.1231 % / 0.6549 % ||T1||/||T2|| : 11.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934711 | | 2 1 | 2 5 | 62 | | -0.328599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023833 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.429858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154078337 5.8615453259 2 0.3937683121 10.7149808307 3 0.4198863459 11.4256886840 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.267973807218965 @@ 3 2 -124.089613328848131 @@ 3 3 -124.063495295022292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6181 % Double Excitation Contribution : 7.3819 % ||T1||/||T2|| : 3.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914847 | | 3 1 | 2 5 | 62 | | -0.220465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056741 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066009 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089986 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081845 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065753 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059219 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065667 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192477 Printed all double excitations greater than 0.054339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1935 % Double Excitation Contribution : 26.8065 % ||T1||/||T2|| : 1.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.290618 | | 3 1 | 1 4 | 46 | | 0.748975 | | 3 1 | 2 4 | 47 | | -0.186754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155562 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120730 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.280492 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.164241 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.122740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.171106 Printed all double excitations greater than 0.103550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0387 % Double Excitation Contribution : 16.9613 % ||T1||/||T2|| : 2.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.785630 | | 1 3 | 3 1 | 84 | | 0.309660 | | 3 1 | 1 4 | 46 | | 0.253862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.102477 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.120493 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.091849 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.127573 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.113900 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.150355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.182251 Printed all double excitations greater than 0.082368 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= 0.419886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215442 5.862467 2 0.393947 10.719855 3 0.419961 11.427708 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.063421093321594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6274 % Double Excitation Contribution : 7.3726 % ||T1||/||T2|| : 3.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914885 | | 3 1 | 2 5 | 62 | | -0.220500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056571 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065847 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089976 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081854 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065741 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059168 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065617 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3407 % Double Excitation Contribution : 26.6593 % ||T1||/||T2|| : 1.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.292227 | | 3 1 | 1 4 | 46 | | 0.749262 | | 3 1 | 2 4 | 47 | | -0.186783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155592 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120808 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.279198 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.163197 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.122088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.171278 Printed all double excitations greater than 0.103265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1237 % Double Excitation Contribution : 16.8763 % ||T1||/||T2|| : 2.2193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.785710 | | 1 3 | 3 1 | 84 | | 0.309437 | | 3 1 | 1 4 | 46 | | 0.255290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.102089 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.120147 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.091399 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.127243 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.113682 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.149267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.182344 Printed all double excitations greater than 0.082161 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= 0.393947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215528 5.864810 2 0.394397 10.732098 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= 0.394397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215526 5.864774 2 0.394390 10.731897 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.088991659445384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6509 % Double Excitation Contribution : 7.3491 % ||T1||/||T2|| : 3.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914976 | | 3 1 | 2 5 | 62 | | -0.220624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056129 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065432 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089952 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081857 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065711 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059033 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065502 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192511 Printed all double excitations greater than 0.054218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7059 % Double Excitation Contribution : 26.2941 % ||T1||/||T2|| : 1.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.296376 | | 3 1 | 1 4 | 46 | | 0.749906 | | 3 1 | 2 4 | 47 | | -0.186862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155977 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.121059 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.275831 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.160504 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.120355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.171704 Printed all double excitations greater than 0.102556 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216070 5.879564 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216069 5.879528 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.267312941032486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7943 % Double Excitation Contribution : 7.2057 % ||T1||/||T2|| : 3.5886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915508 | | 3 1 | 2 5 | 62 | | -0.221451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062947 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089730 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081803 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065517 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.058238 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.064807 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192660 Printed all double excitations greater than 0.053687 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.405360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201683899 3.2699482286 2 0.3611102904 9.8263108548 3 0.3992880505 10.8651805521 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.363213251025016 @@ 3 2 -124.122271350544352 @@ 3 3 -124.084093590483803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1904 % Double Excitation Contribution (+/-): 0.1296 % / 0.6800 % ||T1||/||T2|| : 11.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934923 | | 3 1 | 2 5 | 62 | | -0.327593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024077 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4946 % Double Excitation Contribution (+/-): 1.9663 % / 6.5390 % ||T1||/||T2|| : 3.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.892873 | | 3 1 | 2 4 | 47 | | -0.275060 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.065059 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.065223 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.120663 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.099134 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.100717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3635 % Double Excitation Contribution (+/-): 1.9007 % / 6.7358 % ||T1||/||T2|| : 3.2525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.867696 | | 1 3 | 3 1 | 84 | | -0.368272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.072454 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.062840 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.087171 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.098962 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.117602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058776 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= 0.399288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120174 3.270114 2 0.361209 9.829010 3 0.399361 10.867165 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.084020673475280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.1295 % / 0.6796 % ||T1||/||T2|| : 11.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934921 | | 3 1 | 2 5 | 62 | | -0.327607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024088 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5613 % Double Excitation Contribution (+/-): 1.9457 % / 6.4931 % ||T1||/||T2|| : 3.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.893143 | | 3 1 | 2 4 | 47 | | -0.275143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.064995 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.065175 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.119828 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.098290 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.099927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191375 Printed all double excitations greater than 0.058099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5672 % Double Excitation Contribution (+/-): 1.8419 % / 6.5909 % ||T1||/||T2|| : 3.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.868729 | | 1 3 | 3 1 | 84 | | -0.368423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.071778 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.062790 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.085130 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.096620 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.114828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191381 Printed all double excitations greater than 0.058079 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= 0.361209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120229 3.271608 2 0.361785 9.844683 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= 0.361785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120229 3.271604 2 0.361787 9.844728 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.121594548641639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1959 % Double Excitation Contribution (+/-): 0.1285 % / 0.6756 % ||T1||/||T2|| : 11.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934888 | | 3 1 | 2 5 | 62 | | -0.327766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024038 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9488 % Double Excitation Contribution (+/-): 1.8259 % / 6.2253 % ||T1||/||T2|| : 3.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.894686 | | 3 1 | 2 4 | 47 | | -0.275654 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.064618 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.064899 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.114784 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.093281 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.095252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120520 3.279527 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120520 3.279526 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.362861282888787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.1231 % / 0.6549 % ||T1||/||T2|| : 11.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934711 | | 3 1 | 2 5 | 62 | | -0.328599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023833 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.420229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2908944289 7.9156400685 2 0.2947239780 8.0198474025 3 0.3774891218 10.2720015286 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.192487212095813 @@ 4 2 -124.188657662918246 @@ 4 3 -124.105892519156740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6744 % Double Excitation Contribution : 17.3256 % ||T1||/||T2|| : 2.1844 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 | 46 | | 0.618452 | | 3 2 | 1 1 | 31 | | 0.618452 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.143946 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.089099 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.104956 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.104956 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.110959 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.089099 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.181851 Printed all double excitations greater than 0.083248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4717 % Double Excitation Contribution : 14.5283 % ||T1||/||T2|| : 2.4255 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 | 46 | | -0.629310 | | 3 2 | 1 1 | 31 | | 0.629310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.090953 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.078370 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.104802 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.104802 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.104802 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.090953 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.078370 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.184902 Printed all double excitations greater than 0.076232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7910 % Double Excitation Contribution : 92.2090 % ||T1||/||T2|| : 0.2907 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 | 46 | | 0.111527 | | 3 2 | 1 1 | 31 | | 0.111527 | | 4 1 | 1 5 | 25 | | 0.219821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.861401 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.270598 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.270598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.055825 Printed all double excitations greater than 0.192051 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= 0.377489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291382 7.928902 2 0.295170 8.031993 3 0.378367 10.295877 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= 0.378367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291373 7.928673 2 0.295162 8.031776 3 0.378349 10.295395 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.105032825216782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9354 % Double Excitation Contribution : 17.0646 % ||T1||/||T2|| : 2.2046 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 | 46 | | 0.619510 | | 3 2 | 1 1 | 31 | | 0.619510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.143007 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.088226 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103485 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.103485 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.109530 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.088226 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.109530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.182138 Printed all double excitations greater than 0.082619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7181 % Double Excitation Contribution : 14.2819 % ||T1||/||T2|| : 2.4499 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 | 46 | | -0.630302 | | 3 2 | 1 1 | 31 | | 0.630302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.090091 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.077859 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103214 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.103214 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.103214 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.090091 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.077859 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.103214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.185168 Printed all double excitations greater than 0.075583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8376 % Double Excitation Contribution : 92.1624 % ||T1||/||T2|| : 0.2916 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 | 46 | | 0.111634 | | 3 2 | 1 1 | 31 | | 0.111634 | | 4 1 | 1 5 | 25 | | 0.220801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.861286 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.270837 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.270837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.055991 Printed all double excitations greater than 0.192003 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= 0.295162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292241 7.952281 2 0.295964 8.053603 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= 0.295964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292232 7.952050 2 0.295958 8.053435 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.187423340476229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3893 % Double Excitation Contribution : 16.6107 % ||T1||/||T2|| : 2.2406 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 | 46 | | 0.621345 | | 3 2 | 1 1 | 31 | | 0.621345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.141361 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.086655 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.100915 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100915 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.107033 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.086655 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.107033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.182635 Printed all double excitations greater than 0.081512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1493 % Double Excitation Contribution : 13.8507 % ||T1||/||T2|| : 2.4940 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 | 46 | | -0.632019 | | 3 2 | 1 1 | 31 | | 0.632019 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.088532 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.076920 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.100425 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.100425 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.100425 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.088532 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.076920 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.100425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.185633 Printed all double excitations greater than 0.074433 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292270 7.953076 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.191111463476247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4072 % Double Excitation Contribution : 16.5928 % ||T1||/||T2|| : 2.2420 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 | 46 | | 0.621414 | | 3 2 | 1 1 | 31 | | 0.621414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.141321 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.086615 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.100803 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100803 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.106923 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.086615 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.106923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.182655 Printed all double excitations greater than 0.081468 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.399955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2891554312 7.8683195340 2 0.2907799111 7.9125238814 3 0.3449935141 9.3877510612 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.194226209792461 @@ 4 2 -124.192601729867590 @@ 4 3 -124.138388126899727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8060 % Double Excitation Contribution (+/-): 1.3982 % / 3.7958 % ||T1||/||T2|| : 4.2723 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 | 46 | | 0.661893 | | 3 2 | 1 1 | 31 | | 0.661893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.046877 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.048014 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047873 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047873 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053181 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046877 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.048014 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9581 % Double Excitation Contribution (+/-): 1.5115 % / 5.5304 % ||T1||/||T2|| : 3.6333 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 | 46 | | 0.656364 | | 3 2 | 1 1 | 31 | | -0.656364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.109830 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.057599 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.057599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.053073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9587 % Double Excitation Contribution (+/-): 5.1902 % / 74.8511 % ||T1||/||T2|| : 0.4994 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 | 46 | | 0.304242 | | 3 2 | 1 1 | 31 | | -0.304242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.192766 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.753208 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.256113 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.256113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.089350 Printed all double excitations greater than 0.178932 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= 0.344994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289612 7.880733 2 0.291353 7.928107 3 0.346449 9.427363 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= 0.346449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289625 7.881101 2 0.291363 7.928402 3 0.346413 9.426380 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.136968523670234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9220 % Double Excitation Contribution (+/-): 1.3713 % / 3.7068 % ||T1||/||T2|| : 4.3235 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 | 46 | | 0.662390 | | 3 2 | 1 1 | 31 | | 0.662390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.046306 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.047451 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046700 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046700 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.052066 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046306 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.047451 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1288 % Double Excitation Contribution (+/-): 1.4788 % / 5.3924 % ||T1||/||T2|| : 3.6815 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 | 46 | | 0.657061 | | 3 2 | 1 1 | 31 | | -0.657061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.107919 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056554 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.056554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.193007 Printed all double excitations greater than 0.052426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7615 % Double Excitation Contribution (+/-): 5.1060 % / 75.1325 % ||T1||/||T2|| : 0.4963 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 | 46 | | 0.302811 | | 3 2 | 1 1 | 31 | | -0.302811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.191108 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.755388 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.257055 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.257055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.088908 Printed all double excitations greater than 0.179152 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= 0.291363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290029 7.892080 2 0.291871 7.942206 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= 0.291871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290033 7.892203 2 0.291875 7.942326 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.191506524868728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0263 % Double Excitation Contribution (+/-): 1.3472 % / 3.6265 % ||T1||/||T2|| : 4.3710 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 | 46 | | 0.662836 | | 3 2 | 1 1 | 31 | | 0.662836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.045798 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.046898 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.045659 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045659 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051071 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.045798 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.046898 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2846 % Double Excitation Contribution (+/-): 1.4502 % / 5.2651 % ||T1||/||T2|| : 3.7271 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 | 46 | | 0.657704 | | 3 2 | 1 1 | 31 | | -0.657704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.106084 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055612 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.055612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051828 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290017 7.891757 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.193364882534226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0263 % Double Excitation Contribution (+/-): 1.3472 % / 3.6265 % ||T1||/||T2|| : 4.3710 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 | 46 | | 0.662836 | | 3 2 | 1 1 | 31 | | 0.662836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.045798 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.046898 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.045659 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045659 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051071 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.045798 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.046898 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044604 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0959846089 Total MP2 energy: -124.4556353304 Total CC2 energy: -124.4652396042 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2834172 | 7.71217 | 62202.887 | 92.01 | | ^1A1 | 2 | 0.2909793 | 7.91795 | 63862.573 | 90.10 | | ^1A1 | 3 | 0.3670489 | 9.98791 | 80557.912 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2714436 | 7.38636 | 59574.983 | 97.15 | | ^3A1 | 2 | 0.2794194 | 7.60339 | 61325.476 | 96.86 | | ^3A1 | 3 | 0.2819346 | 7.67183 | 61877.496 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2151815 | 5.85539 | 47226.881 | 96.04 | | ^1B1 | 2 | 0.4076773 | 11.09346 | 89474.825 | 92.39 | | ^1B1 | 3 | 0.4215584 | 11.47119 | 92521.378 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1111952 | 3.02578 | 24404.524 | 99.58 | | ^3B1 | 2 | 0.3667250 | 9.97909 | 80486.826 | 97.38 | | ^3B1 | 3 | 0.4001991 | 10.88997 | 87833.544 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2151815 | 5.85539 | 47226.881 | 96.04 | | ^1B2 | 2 | 0.4076773 | 11.09346 | 89474.825 | 92.39 | | ^1B2 | 3 | 0.4215584 | 11.47119 | 92521.378 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1111952 | 3.02578 | 24404.524 | 99.58 | | ^3B2 | 2 | 0.3667250 | 9.97909 | 80486.826 | 97.38 | | ^3B2 | 3 | 0.4001991 | 10.88997 | 87833.544 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2834179 | 7.71219 | 62203.029 | 90.24 | | ^1A2 | 2 | 0.2848040 | 7.74991 | 62507.248 | 90.89 | | ^1A2 | 3 | 0.5650184 | 15.37493 | 124007.203 | 90.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2794206 | 7.60342 | 61325.733 | 96.86 | | ^3A2 | 2 | 0.2843021 | 7.73625 | 62397.095 | 96.61 | | ^3A2 | 3 | 0.5659317 | 15.39978 | 124207.647 | 96.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1818223960 2 ^1A1 -124.1742603086 3 ^1A1 -124.0981907460 1 ^3A1 -124.1937960048 2 ^3A1 -124.1858201729 3 ^3A1 -124.1833049854 1 ^1B1 -124.2500580991 2 ^1B1 -124.0575622996 3 ^1B1 -124.0436811833 1 ^3B1 -124.3540444079 2 ^3B1 -124.0985146361 3 ^3B1 -124.0650405282 1 ^1B2 -124.2500580991 2 ^1B2 -124.0575622996 3 ^1B2 -124.0436811833 1 ^3B2 -124.3540444079 2 ^3B2 -124.0985146361 3 ^3B2 -124.0650405282 1 ^1A2 -124.1818217483 2 ^1A2 -124.1804356221 3 ^1A2 -123.9002212098 1 ^3A2 -124.1858190034 2 ^3A2 -124.1809375164 3 ^3A2 -123.8993079169 Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4652396042 Total CCSD energy: -124.4674625362 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3070454 | 8.35513 | 67388.674 | 91.72 | | ^1A1 | 2 | 0.3299928 | 8.97956 | 72425.053 | 93.28 | | ^1A1 | 3 | 0.3805070 | 10.35412 | 83511.629 | 90.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2874920 | 7.82305 | 63097.194 | 99.00 | | ^3A1 | 2 | 0.2916306 | 7.93567 | 64005.518 | 97.61 | | ^3A1 | 3 | 0.3020339 | 8.21876 | 66288.785 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2180030 | 5.93216 | 47846.130 | 94.08 | | ^1B1 | 2 | 0.4143246 | 11.27435 | 90933.744 | 89.25 | | ^1B1 | 3 | 0.4298578 | 11.69702 | 94342.871 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1189413 | 3.23656 | 26104.587 | 99.42 | | ^3B1 | 2 | 0.3758735 | 10.22804 | 82494.699 | 97.25 | | ^3B1 | 3 | 0.4053597 | 11.03040 | 88966.167 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2180030 | 5.93216 | 47846.130 | 94.08 | | ^1B2 | 2 | 0.4143246 | 11.27435 | 90933.744 | 89.25 | | ^1B2 | 3 | 0.4298578 | 11.69702 | 94342.871 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1189413 | 3.23656 | 26104.587 | 99.42 | | ^3B2 | 2 | 0.3758735 | 10.22804 | 82494.699 | 97.25 | | ^3B2 | 3 | 0.4053597 | 11.03040 | 88966.167 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3070435 | 8.35508 | 67388.259 | 90.30 | | ^1A2 | 2 | 0.3102647 | 8.44273 | 68095.236 | 92.73 | | ^1A2 | 3 | 0.4202289 | 11.43501 | 92229.576 | 10.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3020355 | 8.21880 | 66289.133 | 97.47 | | ^3A2 | 2 | 0.3060727 | 8.32866 | 67175.183 | 96.54 | | ^3A2 | 3 | 0.3999552 | 10.88333 | 87780.013 | 12.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1604171439 2 ^1A1 -124.1374697128 3 ^1A1 -124.0869555522 1 ^3A1 -124.1799705628 2 ^3A1 -124.1758319363 3 ^3A1 -124.1654286062 1 ^1B1 -124.2494595252 2 ^1B1 -124.0531379096 3 ^1B1 -124.0376047833 1 ^3B1 -124.3485212832 2 ^3B1 -124.0915890295 3 ^3B1 -124.0621028501 1 ^1B2 -124.2494595252 2 ^1B2 -124.0531379096 3 ^1B2 -124.0376047833 1 ^3B2 -124.3485212832 2 ^3B2 -124.0915890295 3 ^3B2 -124.0621028501 1 ^1A2 -124.1604190321 2 ^1A2 -124.1571978111 3 ^1A2 -124.0472336650 1 ^3A2 -124.1654270208 2 ^3A2 -124.1613898771 3 ^3A2 -124.0675073653 Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4674625362 Total CC3 energy: -124.4833816410 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2922682 | 7.95302 | 64145.463 | 86.16 | | ^1A1 | 2 | 0.3084629 | 8.39370 | 67699.776 | 85.90 | | ^1A1 | 3 | 0.3694338 | 10.05281 | 81081.348 | 85.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2817374 | 7.66646 | 61834.214 | 96.03 | | ^3A1 | 2 | 0.2827202 | 7.69321 | 62049.913 | 97.06 | | ^3A1 | 3 | 0.2900288 | 7.89209 | 63653.969 | 95.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2160687 | 5.87953 | 47421.598 | 92.79 | | ^1B1 | 2 | 0.3943900 | 10.73190 | 86558.595 | 73.71 | | ^1B1 | 3 | 0.4199605 | 11.42771 | 92170.686 | 83.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1205204 | 3.27953 | 26451.161 | 99.22 | | ^3B1 | 2 | 0.3617871 | 9.84473 | 79403.088 | 91.95 | | ^3B1 | 3 | 0.3993610 | 10.86716 | 87649.600 | 91.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2160687 | 5.87953 | 47421.598 | 92.79 | | ^1B2 | 2 | 0.3943900 | 10.73190 | 86558.595 | 73.71 | | ^1B2 | 3 | 0.4199605 | 11.42771 | 92170.686 | 83.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1205204 | 3.27953 | 26451.161 | 99.22 | | ^3B2 | 2 | 0.3617871 | 9.84473 | 79403.088 | 91.95 | | ^3B2 | 3 | 0.3993610 | 10.86716 | 87649.600 | 91.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2922702 | 7.95308 | 64145.889 | 83.41 | | ^1A2 | 2 | 0.2959583 | 8.05344 | 64955.338 | 86.15 | | ^1A2 | 3 | 0.3783488 | 10.29539 | 83037.966 | 7.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2900168 | 7.89176 | 63651.321 | 95.03 | | ^3A2 | 2 | 0.2918751 | 7.94233 | 64059.183 | 93.28 | | ^3A2 | 3 | 0.3464131 | 9.42638 | 76028.891 | 19.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1911134023 2 ^1A1 -124.1749187612 3 ^1A1 -124.1139478325 1 ^3A1 -124.2016442315 2 ^3A1 -124.2006614342 3 ^3A1 -124.1933528160 1 ^1B1 -124.2673129410 2 ^1B1 -124.0889916594 3 ^1B1 -124.0634210933 1 ^3B1 -124.3628612829 2 ^3B1 -124.1215945486 3 ^3B1 -124.0840206735 1 ^1B2 -124.2673129410 2 ^1B2 -124.0889916594 3 ^1B2 -124.0634210933 1 ^3B2 -124.3628612829 2 ^3B2 -124.1215945486 3 ^3B2 -124.0840206735 1 ^1A2 -124.1911114635 2 ^1A2 -124.1874233405 3 ^1A2 -124.1050328252 1 ^3A2 -124.1933648825 2 ^3A2 -124.1915065249 3 ^3A2 -124.1369685237 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34506.792 3553.959 Date and time (Linux) : Wed Oct 9 18:51:51 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 35 minutes 8 seconds Total wall time used in DALTON: 59 minutes 14 seconds Date and time (Linux) : Wed Oct 9 18:51:51 2019 Host name : nazare020.cluster