************************************************************************ *************** 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 16:53:37 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.86303006 Isotope 1 3 : 0.00000000 0.00000000 -2.33696994 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3369699437 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.692485 0.000000 1.000000 0.000000 IC 14.692485 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 34397.11 MHz ( 1.147364 cm-1) @ Nuclear repulsion energy : 8.437500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.75636068 1.92247695 6.41269286 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.18 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 -26.383055 -2.489585 -1.599807 -0.725455 -0.182713 -0.108584 Huckel EWMO eigenvalues for symmetry : 2 -0.735088 -0.124912 Huckel EWMO eigenvalues for symmetry : 3 -0.735088 -0.124912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:53:37 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.872060765 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975393 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.949885108 9.45D-01 -7.78D-02 4 1 1 0 Virial theorem: -V/T = 2.016816 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.975901483 9.73D-02 -2.60D-02 4 1 1 0 Virial theorem: -V/T = 2.002524 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.976677573 2.19D-02 -7.76D-04 4 1 1 0 Virial theorem: -V/T = 2.001002 @ MULPOP Li 0.61; F -0.61; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.976735320 3.55D-03 -5.77D-05 4 1 1 0 Virial theorem: -V/T = 2.001180 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 6 -106.976738308 6.31D-04 -2.99D-06 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 7 -106.976738387 1.16D-04 -7.90D-08 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 8 -106.976738389 2.51D-05 -1.41D-09 4 1 1 0 Virial theorem: -V/T = 2.001196 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 9 -106.976738389 4.04D-06 -9.88D-11 4 1 1 0 Virial theorem: -V/T = 2.001196 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 10 -106.976738389 8.96D-07 -3.69D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.976738388714 8.96D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.10232234 -2.45291252 -1.36129335 -0.48058568 -0.00830139 0.06282750 0.10187919 0.18191814 0.22509437 0.31540005 0.37212482 0.51401723 0.71458978 0.74823161 0.76994713 0.92010171 1.04501003 1.30776397 1.36055003 1.95305225 2.50473513 2.94358646 3.99118215 4.48008575 2 B1 -0.45956445 0.03629788 0.12553220 0.27304523 0.36795232 0.71499336 0.74787860 0.90039071 0.94822473 1.23935831 2.72623971 4.31030757 7.56871901 7.57234722 9.17121262 9.39243601 3 B2 -0.45956445 0.03629788 0.12553220 0.27304523 0.36795232 0.71499336 0.74787860 0.90039071 0.94822473 1.23935831 2.72623971 4.31030757 7.56871901 7.57234722 9.17121262 9.39243601 4 A2 0.22509437 0.71458978 0.76994713 2.50473513 7.57386795 9.08787793 E(LUMO) : -0.00830139 au (symmetry 1) - E(HOMO) : -0.45956445 au (symmetry 2) ------------------------------------------ gap : 0.45126306 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.570 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.976738388714 @ Nuclear repulsion: 8.437500000000 @ Electronic energy: -115.414238388714 @ Final gradient norm: 0.000000895941 Date and time (Linux) : Wed Oct 9 16:53:37 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 0.9986 -0.0257 0.0057 0.0268 0.0024 -0.0658 2 Li :s -0.0001 0.0015 0.1313 -0.4748 -0.3310 0.3609 -0.8839 3 Li :s 0.0014 -0.0102 -0.0140 0.0639 0.4205 -0.0324 -1.2762 4 Li :s 0.0001 0.0000 -0.0649 0.2665 -0.9856 0.0731 2.8779 5 Li :pz 0.0040 -0.1121 0.1435 -0.5189 0.3020 0.1057 0.4063 6 Li :pz -0.0021 0.0595 -0.0620 0.2828 -0.0052 -0.9382 0.3934 7 Li :pz -0.0015 0.0431 -0.0567 0.2131 0.2699 1.2987 -0.4050 8 Li :dxx -0.0001 0.0020 -0.0074 0.0203 -0.0206 -0.0165 0.0686 9 Li :dyy -0.0001 0.0020 -0.0074 0.0203 -0.0206 -0.0165 0.0686 10 Li :dzz 0.0007 -0.0091 0.0047 -0.0111 -0.0206 0.0277 0.0831 11 Li :dxx -0.0002 0.0003 -0.0057 0.0073 0.0628 0.0643 -0.2151 12 Li :dyy -0.0002 0.0003 -0.0057 0.0073 0.0628 0.0643 -0.2151 13 Li :dzz 0.0000 0.0016 -0.0019 0.0393 0.0239 -0.0993 -0.4368 14 Li :fxxz 0.0000 0.0026 -0.0031 0.0055 0.0029 0.0308 -0.0047 15 Li :fyyz 0.0000 0.0026 -0.0031 0.0055 0.0029 0.0308 -0.0047 16 Li :fzzz 0.0003 -0.0007 0.0007 0.0025 0.0002 0.0280 -0.0171 17 F :s 0.9947 -0.0008 -0.0096 0.0032 0.0004 0.0003 -0.0007 18 F :s -0.0183 0.0125 0.9376 0.0721 0.0239 -0.0564 -0.0299 19 F :s 0.0069 -0.0038 0.0012 -0.0038 -0.0015 -0.0141 -0.0167 20 F :s -0.0025 0.0357 0.0177 0.0461 0.0230 0.0445 0.1225 21 F :pz -0.0006 -0.0081 -0.0168 0.9094 -0.0332 0.0025 -0.0331 22 F :pz -0.0002 -0.0016 -0.0149 -0.0028 0.0015 -0.0003 0.0195 23 F :pz 0.0014 -0.0117 0.0035 0.0427 -0.0088 0.0274 -0.0032 27 F :dxx 0.0030 -0.0035 0.0007 -0.0005 -0.0016 -0.0095 -0.0113 28 F :dyy 0.0030 -0.0035 0.0007 -0.0005 -0.0016 -0.0095 -0.0113 29 F :dzz 0.0029 -0.0014 0.0044 -0.0105 -0.0005 -0.0101 -0.0145 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0599 0.0000 -0.0320 -0.1421 -0.1129 0.0000 0.0266 2 Li :s 0.7552 0.0000 0.2770 0.1108 0.3512 0.0000 0.3623 3 Li :s 0.5847 -0.0000 0.0073 -0.5476 0.3176 -0.0000 -0.5291 4 Li :s -1.5259 -0.0000 -0.0297 1.8147 0.8220 -0.0000 0.0545 5 Li :pz -0.7759 -0.0000 -1.5726 -1.9926 3.2300 -0.0000 -1.3221 6 Li :pz 1.8855 0.0000 2.7883 1.6227 -3.0917 0.0000 0.2867 7 Li :pz -0.5087 0.0000 -0.0495 0.5620 -0.8133 0.0000 0.6447 8 Li :dxx -0.0655 0.1172 0.1263 0.1416 0.3075 -0.6144 -0.0773 9 Li :dyy -0.0655 -0.1172 0.1263 0.1416 0.3075 0.6144 -0.0773 10 Li :dzz -0.0566 -0.0000 -0.1790 0.4055 0.0486 -0.0000 -0.1006 11 Li :dxx 0.3693 -0.5791 -0.3272 -0.4832 -0.5827 0.3991 0.1031 12 Li :dyy 0.3693 0.5791 -0.3272 -0.4832 -0.5827 -0.3991 0.1031 13 Li :dzz -0.2094 0.0000 0.6515 -0.9291 -0.2023 0.0000 -0.4403 14 Li :fxxz -0.0761 0.0257 -0.0776 -0.1023 0.1413 0.2722 0.4382 15 Li :fyyz -0.0761 -0.0257 -0.0776 -0.1023 0.1413 -0.2722 0.4382 16 Li :fzzz -0.0936 -0.0000 -0.1419 -0.0733 0.2497 -0.0000 -0.3828 17 F :s -0.0016 -0.0000 -0.0180 0.0087 0.0088 0.0000 -0.0489 18 F :s -0.0790 0.0000 -0.2430 0.1428 -0.1087 0.0000 -0.1556 19 F :s -0.0266 -0.0000 0.1161 -0.0511 0.0500 -0.0000 -0.0883 20 F :s 0.2414 0.0000 -0.7006 0.3835 -0.8944 0.0000 2.0427 21 F :pz 0.1145 -0.0000 -0.0930 -0.0347 0.2979 -0.0000 0.2407 22 F :pz 0.0302 0.0000 0.1024 -0.0017 -0.1501 0.0000 0.0725 23 F :pz -0.0465 -0.0000 -0.3092 0.1386 0.4334 -0.0000 -0.4849 24 F :dxx -0.0028 -0.0005 0.0127 -0.0064 0.0036 0.0012 -0.0031 25 F :dyy -0.0028 0.0005 0.0127 -0.0064 0.0036 -0.0012 -0.0031 26 F :dzz -0.0016 0.0000 0.0112 -0.0031 0.0028 0.0000 -0.0032 27 F :dxx -0.0157 -0.0024 0.0862 -0.0344 0.0368 -0.0018 -0.0781 28 F :dyy -0.0157 0.0024 0.0862 -0.0344 0.0368 0.0018 -0.0781 29 F :dzz -0.0267 -0.0000 0.0883 -0.0489 0.0546 -0.0000 -0.0750 30 F :fxxz -0.0028 0.0003 -0.0074 -0.0003 0.0115 0.0005 -0.0053 31 F :fyyz -0.0028 -0.0003 -0.0074 -0.0003 0.0115 -0.0005 -0.0053 32 F :fzzz -0.0018 -0.0000 -0.0069 -0.0001 0.0105 -0.0000 -0.0046 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2101 -0.2989 0.2716 0.1360 3.7083 -0.2965 -0.0000 2 Li :px 0.0528 0.4795 1.5774 0.5995 -4.0399 0.2937 -0.0000 3 Li :px 0.0838 -1.0447 -1.2072 -0.3017 -0.6804 0.0756 0.0000 4 Li :dxz -0.0170 -0.0227 0.0240 -0.2435 -0.1667 -1.1579 -0.0000 5 Li :dxz -0.0413 0.1523 -0.3340 1.1932 0.1571 0.8151 0.0000 6 Li :fxxx 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 0.2041 7 Li :fxyy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 -0.6124 8 Li :fxzz -0.0083 -0.0124 -0.0563 -0.0521 0.1879 0.3885 0.0000 9 F :px -0.9158 0.0697 -0.0991 -0.2857 -0.0823 0.0193 -0.0000 10 F :px 0.0093 0.0061 0.0058 0.1700 0.0046 -0.0199 0.0000 11 F :px -0.0577 0.0001 -0.0111 -0.2414 -0.0453 -0.1283 -0.0000 13 F :dxz 0.0096 -0.0007 -0.0029 -0.0093 -0.0092 0.0299 -0.0000 14 F :fxxx -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 0.0001 15 F :fxyy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 -0.0003 16 F :fxzz -0.0017 -0.0004 -0.0005 -0.0124 0.0005 0.0016 0.0000 Orbital 8 9 10 11 1 Li :px -2.9644 5.0322 -0.6040 0.9162 2 Li :px 0.9309 -1.2937 0.0755 -0.5548 3 Li :px 1.3152 -2.3144 0.2895 -0.3273 4 Li :dxz -0.8676 -0.4628 -0.3634 0.5958 5 Li :dxz 0.1965 0.0445 -0.4630 -0.0695 6 Li :fxxx 0.3076 -0.3304 0.0463 -0.0378 7 Li :fxyy 0.3076 -0.3304 0.0463 -0.0378 8 Li :fxzz -0.4734 -0.7472 -0.4151 0.3147 9 F :px 0.2660 0.1410 -0.2174 0.2244 10 F :px 0.0596 0.0130 -1.5254 -0.0998 11 F :px 0.5020 0.3930 2.2549 -0.7933 12 F :dxz 0.0156 0.0092 0.0071 -0.0054 13 F :dxz -0.0185 -0.0290 0.0453 1.0943 14 F :fxxx -0.0056 -0.0021 0.1037 0.0130 15 F :fxyy -0.0056 -0.0021 0.1037 0.0130 16 F :fxzz -0.0044 0.0000 0.1039 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2101 -0.2989 0.2716 0.1360 3.7083 -0.2965 0.0000 2 Li :py 0.0528 0.4795 1.5774 0.5995 -4.0399 0.2937 -0.0000 3 Li :py 0.0838 -1.0447 -1.2072 -0.3017 -0.6804 0.0756 0.0000 4 Li :dyz -0.0170 -0.0227 0.0240 -0.2435 -0.1667 -1.1579 -0.0000 5 Li :dyz -0.0413 0.1523 -0.3340 1.1932 0.1571 0.8151 0.0000 6 Li :fxxy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 -0.6124 7 Li :fyyy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 0.2041 8 Li :fyzz -0.0083 -0.0124 -0.0563 -0.0521 0.1879 0.3885 0.0000 9 F :py -0.9158 0.0697 -0.0991 -0.2857 -0.0823 0.0193 -0.0000 10 F :py 0.0093 0.0061 0.0058 0.1700 0.0046 -0.0199 0.0000 11 F :py -0.0577 0.0001 -0.0111 -0.2414 -0.0453 -0.1283 0.0000 13 F :dyz 0.0096 -0.0007 -0.0029 -0.0093 -0.0092 0.0299 -0.0000 14 F :fxxy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 -0.0003 15 F :fyyy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 0.0001 16 F :fyzz -0.0017 -0.0004 -0.0005 -0.0124 0.0005 0.0016 -0.0000 Orbital 8 9 10 11 1 Li :py -2.9644 5.0322 -0.6040 0.9162 2 Li :py 0.9309 -1.2937 0.0755 -0.5548 3 Li :py 1.3152 -2.3144 0.2895 -0.3273 4 Li :dyz -0.8676 -0.4628 -0.3634 0.5958 5 Li :dyz 0.1965 0.0445 -0.4630 -0.0695 6 Li :fxxy 0.3076 -0.3304 0.0463 -0.0378 7 Li :fyyy 0.3076 -0.3304 0.0463 -0.0378 8 Li :fyzz -0.4734 -0.7472 -0.4151 0.3147 9 F :py 0.2660 0.1410 -0.2174 0.2244 10 F :py 0.0596 0.0130 -1.5254 -0.0998 11 F :py 0.5020 0.3930 2.2549 -0.7933 12 F :dyz 0.0156 0.0092 0.0071 -0.0054 13 F :dyz -0.0185 -0.0290 0.0453 1.0943 14 F :fxxy -0.0056 -0.0021 0.1037 0.0130 15 F :fyyy -0.0056 -0.0021 0.1037 0.0130 16 F :fyzz -0.0044 0.0000 0.1039 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2344 1.2287 0.7822 -0.0992 0.0330 0.0329 2 Li :dxy 1.1582 -0.7982 -0.4484 0.0016 -0.0175 0.0025 3 Li :fxyz -0.0514 -0.5445 0.8342 -0.2059 0.0329 0.0722 4 F :dxy 0.0009 -0.0025 0.0064 -0.0116 -0.0185 1.1627 5 F :dxy 0.0047 0.0037 0.0169 1.0272 0.0023 -0.5952 6 F :fxyz -0.0005 -0.0009 0.0000 -0.0010 1.0007 0.0192 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:53:37 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2900951663240079 Iter. 1: Coupled cluster CC2 energy : -107.2898838347606727 Iter. 2: Coupled cluster CC2 energy : -107.2935673469204119 Iter. 3: Coupled cluster CC2 energy : -107.2950512839331907 Iter. 4: Coupled cluster CC2 energy : -107.2949617497690440 Iter. 5: Coupled cluster CC2 energy : -107.2949302719572984 Iter. 6: Coupled cluster CC2 energy : -107.2949832539197388 Iter. 7: Coupled cluster CC2 energy : -107.2949909930918153 Iter. 8: Coupled cluster CC2 energy : -107.2949883510123072 Iter. 9: Coupled cluster CC2 energy : -107.2949883655184777 Iter. 10: Coupled cluster CC2 energy : -107.2949881158266123 Iter. 11: Coupled cluster CC2 energy : -107.2949880136908405 Iter. 12: Coupled cluster CC2 energy : -107.2949880137088599 CC2 energy converged to within 0.10D-07 is -107.294988013709 Final 2-norm of the CC vector function: 4.20352555D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9767383887 Total MP2 energy: -107.2900951663 Total CC2 energy: -107.2949880137 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2009951434 5.4693560700 2 0.2497125749 6.7950248168 3 0.2541972797 6.9170598432 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.093992870358775 @@ 1 2 -107.045275438839795 @@ 1 3 -107.040790734003821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5230 % Double Excitation Contribution : 8.4770 % ||T1||/||T2|| : 3.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.876233 | | 1 1 | 2 4 | 86 | | -0.303897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.071991 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.074519 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065988 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060569 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.090159 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.061939 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060569 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.090159 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.061939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9038 % Double Excitation Contribution : 8.0962 % ||T1||/||T2|| : 3.3692 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 | 113 | | -0.600157 | | 2 2 | 2 1 | 114 | | 0.289501 | | 3 3 | 1 1 | 128 | | 0.600157 | | 3 3 | 2 1 | 129 | | -0.289501 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064735 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.075187 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.058780 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.058780 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064735 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.075187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191733 Printed all double excitations greater than 0.056908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6206 % Double Excitation Contribution : 9.3794 % ||T1||/||T2|| : 3.1083 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 | 113 | | 0.615177 | | 2 2 | 2 1 | 114 | | -0.259248 | | 3 3 | 1 1 | 128 | | 0.615177 | | 3 3 | 2 1 | 129 | | -0.259248 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064741 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.075740 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.076613 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.065034 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.065034 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064741 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.075740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.190390 Printed all double excitations greater than 0.061252 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1998049421 5.4369690479 2 0.2457251167 6.6865205607 3 0.2488194903 6.7707227496 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.095183071559873 @@ 1 2 -107.049262897002251 @@ 1 3 -107.046168523405967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6886 % Double Excitation Contribution (+/-): 1.2045 % / 2.1069 % ||T1||/||T2|| : 5.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.892718 | | 1 1 | 2 4 | 86 | | -0.319542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.037120 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042048 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.045833 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042048 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.045833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1826 % Double Excitation Contribution (+/-): 1.1660 % / 1.6514 % ||T1||/||T2|| : 5.8731 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 | 113 | | 0.601713 | | 2 2 | 2 1 | 114 | | -0.310268 | | 3 3 | 1 1 | 128 | | 0.601713 | | 3 3 | 2 1 | 129 | | -0.310268 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0362 % Double Excitation Contribution (+/-): 0.8830 % / 2.0809 % ||T1||/||T2|| : 5.7219 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 | 113 | | 0.612010 | | 2 2 | 2 1 | 114 | | -0.301204 | | 3 3 | 1 1 | 128 | | -0.612010 | | 3 3 | 2 1 | 129 | | 0.301204 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034431 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862685172 5.0686241884 2 0.2651725239 7.2157114296 3 0.2703876294 7.3576216682 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.108719496486430 @@ 2 2 -107.029815489814737 @@ 2 3 -107.024600384346414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2946 % Double Excitation Contribution : 8.7054 % ||T1||/||T2|| : 3.2384 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 | 61 | | 0.873557 | | 1 2 | 2 1 | 62 | | -0.307755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.059225 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.063987 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.061077 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.089279 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.061631 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.064428 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072751 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.102633 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191096 Printed all double excitations greater than 0.059010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7167 % Double Excitation Contribution : 8.2833 % ||T1||/||T2|| : 3.3275 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 | | 0.843623 | | 2 1 | 2 4 | 47 | | -0.417784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063834 | | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058008 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089194 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060469 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087417 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060390 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.064972 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.068130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7894 % Double Excitation Contribution : 8.2106 % ||T1||/||T2|| : 3.3436 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 | 61 | | 0.250022 | | 1 2 | 2 1 | 62 | | 0.783032 | | 1 2 | 3 1 | 63 | | 0.415080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.094597 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065710 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079814 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057308 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1858913301 5.0583604049 2 0.2643233639 7.1926046112 3 0.2678039205 7.2873153740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.109096683601337 @@ 2 2 -107.030664649790793 @@ 2 3 -107.027184093195785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution (+/-): 1.0302 % / 2.1822 % ||T1||/||T2|| : 5.4890 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 | 61 | | 0.893847 | | 1 2 | 2 1 | 62 | | -0.325899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042017 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.045624 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.051703 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.035896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8727 % Double Excitation Contribution (+/-): 1.0537 % / 2.0736 % ||T1||/||T2|| : 5.5657 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 | | 0.855821 | | 2 1 | 2 4 | 47 | | -0.433648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.039483 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044616 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040694 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9588 % Double Excitation Contribution (+/-): 0.9817 % / 2.0595 % ||T1||/||T2|| : 5.6464 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 | 61 | | 0.269044 | | 1 2 | 2 1 | 62 | | 0.783665 | | 1 2 | 3 1 | 63 | | 0.425943 | | 1 2 | 4 1 | 64 | | 0.200151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043759 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | 0.035205 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862685172 5.0686241884 2 0.2651725239 7.2157114296 3 0.2703876294 7.3576216682 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.108719496486430 @@ 3 2 -107.029815489814737 @@ 3 3 -107.024600384346428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2946 % Double Excitation Contribution : 8.7054 % ||T1||/||T2|| : 3.2384 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 | 67 | | 0.873557 | | 1 3 | 2 1 | 68 | | -0.307755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.059225 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.064428 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072751 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.102633 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070161 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.063987 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.061077 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.089279 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.061631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191096 Printed all double excitations greater than 0.059010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7167 % Double Excitation Contribution : 8.2833 % ||T1||/||T2|| : 3.3275 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 | | 0.843623 | | 3 1 | 2 4 | 47 | | -0.417784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063834 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087417 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060390 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058008 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089194 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060469 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.064972 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.068130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7894 % Double Excitation Contribution : 8.2106 % ||T1||/||T2|| : 3.3436 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 | 67 | | 0.250022 | | 1 3 | 2 1 | 68 | | 0.783032 | | 1 3 | 3 1 | 69 | | 0.415080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079814 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057965 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.094597 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057308 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1858913301 5.0583604049 2 0.2643233639 7.1926046112 3 0.2678039205 7.2873153740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.109096683601337 @@ 3 2 -107.030664649790793 @@ 3 3 -107.027184093195785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution (+/-): 1.0302 % / 2.1822 % ||T1||/||T2|| : 5.4890 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 | 67 | | 0.893847 | | 1 3 | 2 1 | 68 | | -0.325899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.051703 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.035896 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.045624 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8727 % Double Excitation Contribution (+/-): 1.0537 % / 2.0736 % ||T1||/||T2|| : 5.5657 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 | | 0.855821 | | 3 1 | 2 4 | 47 | | -0.433648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044251 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039483 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044616 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9588 % Double Excitation Contribution (+/-): 0.9817 % / 2.0595 % ||T1||/||T2|| : 5.6464 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 | 67 | | 0.269044 | | 1 3 | 2 1 | 68 | | 0.783665 | | 1 3 | 3 1 | 69 | | 0.425943 | | 1 3 | 4 1 | 70 | | 0.200151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039730 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043759 | | 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | -0.035205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497121765 6.7950139770 2 0.2510107395 6.8303496730 3 0.3253183782 8.8523633790 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.045275837194239 @@ 4 2 -107.043977274220524 @@ 4 3 -106.969669635538494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4410 % Double Excitation Contribution : 8.5590 % ||T1||/||T2|| : 3.2686 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 | 40 | | 0.598739 | | 2 3 | 2 1 | 41 | | -0.288823 | | 3 2 | 1 1 | 25 | | 0.598546 | | 3 2 | 2 1 | 26 | | -0.288727 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070749 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.062856 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.062876 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | 40 | | -0.601237 | | 2 3 | 2 1 | 41 | | 0.286357 | | 3 2 | 1 1 | 25 | | 0.601458 | | 3 2 | 2 1 | 26 | | -0.286460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070472 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063003 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.062979 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.070444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2417 % Double Excitation Contribution : 8.7583 % ||T1||/||T2|| : 3.2276 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 | 40 | | 0.298498 | | 2 3 | 2 1 | 41 | | 0.588174 | | 3 2 | 1 1 | 25 | | 0.298661 | | 3 2 | 2 1 | 26 | | 0.588491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.060532 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.060498 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.068188 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.068227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.191041 Printed all double excitations greater than 0.059189 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2488215923 6.7707799470 2 0.2507487518 6.8232206250 3 0.3249974942 8.8436316818 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.046166421438841 @@ 4 2 -107.044239261923209 @@ 4 3 -106.969990519514099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0361 % Double Excitation Contribution (+/-): 0.8829 % / 2.0809 % ||T1||/||T2|| : 5.7219 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 | 40 | | 0.612079 | | 2 3 | 2 1 | 41 | | -0.301217 | | 3 2 | 1 1 | 25 | | 0.611967 | | 3 2 | 2 1 | 26 | | -0.301162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035587 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8983 % Double Excitation Contribution (+/-): 0.9110 % / 2.1907 % ||T1||/||T2|| : 5.5893 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 | 40 | | -0.617682 | | 2 3 | 2 1 | 41 | | 0.294513 | | 3 2 | 1 1 | 25 | | 0.617852 | | 3 2 | 2 1 | 26 | | -0.294591 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036431 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6785 % Double Excitation Contribution (+/-): 1.0627 % / 2.2588 % ||T1||/||T2|| : 5.3951 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 | 40 | | 0.313639 | | 2 3 | 2 1 | 41 | | 0.600936 | | 3 2 | 1 1 | 25 | | 0.313626 | | 3 2 | 2 1 | 26 | | 0.600890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011824 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014097 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020861 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008210 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014202 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008942 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011742 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008089 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.009223 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.017731 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.019835 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007293 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007983 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.019690 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.021396 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019211 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018809 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027109 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.030521 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010280 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013190 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013997 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.019948 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.021168 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.010778 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011129 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010217 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010660 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008019 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008565 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010683 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011455 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008209 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014201 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007483 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008499 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027043 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019216 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018811 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.030521 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010280 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013999 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.021171 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010387 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027039 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012301 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017955 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018448 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011570 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012648 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013961 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014833 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007668 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008534 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.018537 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.019799 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010383 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012300 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018451 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008943 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011743 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.021418 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021094 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.034447 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011401 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015923 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024089 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010776 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011128 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010216 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010660 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008020 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008566 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010684 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011456 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007482 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008498 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.021411 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021092 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.034448 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011401 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015921 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024086 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012647 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011820 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014096 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020865 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008092 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.009227 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.017731 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.019835 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007293 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007983 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.019692 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.021397 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013963 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014835 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007669 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008535 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.018539 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.019802 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.017957 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027110 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013191 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011569 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.019950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.007290 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2949880137088599 Iter. 1: Coupled cluster CCSD energy : -107.2836219806553686 Iter. 2: Coupled cluster CCSD energy : -107.2871335139360127 Iter. 3: Coupled cluster CCSD energy : -107.2892925893506799 Iter. 4: Coupled cluster CCSD energy : -107.2890857611892272 Iter. 5: Coupled cluster CCSD energy : -107.2889833621784419 Iter. 6: Coupled cluster CCSD energy : -107.2889590067631076 Iter. 7: Coupled cluster CCSD energy : -107.2889464971389231 Iter. 8: Coupled cluster CCSD energy : -107.2889392133506448 Iter. 9: Coupled cluster CCSD energy : -107.2889404686682440 Iter. 10: Coupled cluster CCSD energy : -107.2889405807778331 Iter. 11: Coupled cluster CCSD energy : -107.2889408536058369 Iter. 12: Coupled cluster CCSD energy : -107.2889408919950540 Iter. 13: Coupled cluster CCSD energy : -107.2889408391105377 Iter. 14: Coupled cluster CCSD energy : -107.2889408008073957 Iter. 15: Coupled cluster CCSD energy : -107.2889407939802169 CCSD energy converged to within 0.10D-07 is -107.288940793980 Final 2-norm of the CC vector function: 1.55483134D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2949880137 Total CCSD energy: -107.2889407940 +--------------------------------------------+ ! 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: 20710 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 0.2419346529 6.5833767951 2 0.2837210505 7.7204425127 3 0.2993628806 8.1460783624 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.047006141031105 @@ 1 2 -107.005219743511830 @@ 1 3 -106.989577913374646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1963 % Double Excitation Contribution : 4.8037 % ||T1||/||T2|| : 4.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.870934 | | 1 1 | 2 4 | 86 | | -0.346839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.045784 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.057787 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.061032 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.055810 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.049345 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.055810 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.049345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.043834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1377 % Double Excitation Contribution : 4.8623 % ||T1||/||T2|| : 4.4234 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 | 113 | | -0.580893 | | 2 2 | 2 1 | 114 | | 0.330872 | | 3 3 | 1 1 | 128 | | 0.580893 | | 3 3 | 2 1 | 129 | | -0.330872 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053163 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.044465 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.053163 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.044465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9790 % Double Excitation Contribution : 5.0210 % ||T1||/||T2|| : 4.3493 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 | 113 | | 0.623341 | | 2 2 | 2 1 | 114 | | -0.272234 | | 3 3 | 1 1 | 128 | | 0.623341 | | 3 3 | 2 1 | 129 | | -0.272234 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052897 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047060 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.052897 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194914 Printed all double excitations greater than 0.044815 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2384061843 6.4873622782 2 0.2757670946 7.5040043639 3 0.2808582498 7.6425417430 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.050534609710269 @@ 1 2 -107.013173699370782 @@ 1 3 -107.008082544209785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3507 % Double Excitation Contribution (+/-): 0.4803 % / 1.1690 % ||T1||/||T2|| : 7.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.867718 | | 1 1 | 2 4 | 86 | | -0.361275 | | 1 1 | 4 4 | 88 | | -0.226974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.027417 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.030364 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.027941 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.027941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.5232 % / 0.9519 % ||T1||/||T2|| : 8.1727 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 | 113 | | 0.564208 | | 2 2 | 2 1 | 114 | | -0.348798 | | 3 3 | 1 1 | 128 | | 0.564208 | | 3 3 | 2 1 | 129 | | -0.348798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005016 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006389 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.004952 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005804 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009277 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005607 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005732 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.009689 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.010897 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006046 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007080 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012157 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013730 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008476 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009393 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009028 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010475 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005564 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006388 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005475 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012493 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014972 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007511 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.008950 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005016 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006389 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.004952 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005804 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009277 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005607 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.005732 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009689 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010897 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006046 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007080 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012157 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013730 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008476 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009393 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009028 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010475 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005564 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006388 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.005475 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012493 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014972 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007511 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.008950 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006323 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019650 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.006298 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013138 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006146 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021166 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009938 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008304 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012185 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006274 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015142 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013623 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005054 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.017849 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015577 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.006311 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.004906 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008733 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009925 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013518 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016035 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013623 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005054 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.011716 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012083 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007836 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.005535 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006151 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006359 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007740 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009054 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.017849 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015577 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012083 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007836 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009585 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.006311 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.004906 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.005535 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008733 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009925 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006151 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006359 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013518 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016035 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007740 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009054 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.006323 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019650 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.006298 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013138 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006146 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021166 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009938 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008304 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012185 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006274 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006718 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007277 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007277 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006718 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007277 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.004858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.3680 % / 1.1870 % ||T1||/||T2|| : 7.9567 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 | 113 | | 0.581362 | | 2 2 | 2 1 | 114 | | -0.342894 | | 3 3 | 1 1 | 128 | | -0.581362 | | 3 3 | 2 1 | 129 | | 0.342894 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.004993 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006789 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005255 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005834 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009696 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005669 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.009607 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011390 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.005554 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007154 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012121 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.014343 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007894 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009501 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009093 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010907 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005225 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006409 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005691 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012683 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015511 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007157 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.008884 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004993 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006789 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005255 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005834 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009696 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005669 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009607 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011390 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005554 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007154 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012121 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014343 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007894 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009501 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009093 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.010907 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005225 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006409 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.005691 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.012683 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.015511 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007157 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008884 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006816 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020760 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.006622 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013658 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006404 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021938 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010201 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008309 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012090 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005652 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.017917 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016006 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.014216 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.021259 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.007568 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008575 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010926 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.005059 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013701 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016955 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016006 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.013366 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006948 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013797 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006257 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005484 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007215 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007306 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009332 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014216 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021259 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006948 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013797 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010350 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.007568 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006257 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008575 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010926 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005484 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007215 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.005059 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.013701 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.016955 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007306 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009332 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006816 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.020760 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.006622 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013658 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006404 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021938 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010201 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008309 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012090 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005652 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006939 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007504 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007399 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006939 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007399 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2245378491 6.1099856820 2 0.3017514263 8.2110739967 3 0.3062178473 8.3326114945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.064402944864966 @@ 2 2 -106.987189367690434 @@ 2 3 -106.982722946691837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0134 % Double Excitation Contribution : 4.9866 % ||T1||/||T2|| : 4.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.870332 | | 1 2 | 2 1 | 62 | | -0.347600 | | 1 2 | 4 1 | 64 | | -0.206374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.045287 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.056052 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.049529 | | 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.046550 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.071008 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.065486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2097 % Double Excitation Contribution : 4.7903 % ||T1||/||T2|| : 4.4582 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 | | 0.812711 | | 2 1 | 2 4 | 47 | | -0.479961 | | 2 1 | 3 4 | 48 | | -0.202729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.056548 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.054194 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047035 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.052382 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046507 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.050994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1852 % Double Excitation Contribution : 4.8148 % ||T1||/||T2|| : 4.4463 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 | 61 | | 0.289692 | | 1 2 | 2 1 | 62 | | 0.744416 | | 1 2 | 3 1 | 63 | | 0.467353 | | 1 2 | 6 1 | 66 | | 0.204763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.062235 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058947 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.047662 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043885 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2222353219 6.0473307290 2 0.2992843037 8.1439401758 3 0.3020821996 8.2200747950 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.066705472089922 @@ 2 2 -106.989656490285469 @@ 2 3 -106.986858594426437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3430 % Double Excitation Contribution (+/-): 0.4253 % / 1.2317 % ||T1||/||T2|| : 7.7039 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 | 61 | | 0.871337 | | 1 2 | 2 1 | 62 | | -0.371275 | | 1 2 | 4 1 | 64 | | -0.229069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.028209 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.034824 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.032637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4113 % Double Excitation Contribution (+/-): 0.4198 % / 1.1688 % ||T1||/||T2|| : 7.8706 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 | | 0.797595 | | 2 1 | 2 4 | 47 | | -0.490912 | | 2 1 | 3 4 | 48 | | -0.217103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.027814 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025789 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4150 % Double Excitation Contribution (+/-): 0.4007 % / 1.1843 % ||T1||/||T2|| : 7.8797 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 | 61 | | 0.316770 | | 1 2 | 2 1 | 62 | | 0.716934 | | 1 2 | 3 1 | 63 | | 0.469049 | | 1 2 | 4 1 | 64 | | 0.199192 | | 1 2 | 6 1 | 66 | | 0.233459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.027926 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025180 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2245378491 6.1099856820 2 0.3017514263 8.2110739967 3 0.3062178473 8.3326114945 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.064402944864980 @@ 3 2 -106.987189367690434 @@ 3 3 -106.982722946691837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0134 % Double Excitation Contribution : 4.9866 % ||T1||/||T2|| : 4.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.870332 | | 1 3 | 2 1 | 68 | | -0.347600 | | 1 3 | 4 1 | 70 | | -0.206374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.071008 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.065486 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.045287 | | 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.046550 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.056052 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2097 % Double Excitation Contribution : 4.7903 % ||T1||/||T2|| : 4.4582 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 | | 0.812711 | | 3 1 | 2 4 | 47 | | -0.479961 | | 3 1 | 3 4 | 48 | | -0.202729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.056548 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.052382 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046507 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.054194 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047035 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.050994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1852 % Double Excitation Contribution : 4.8148 % ||T1||/||T2|| : 4.4463 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 | 67 | | 0.289692 | | 1 3 | 2 1 | 68 | | 0.744416 | | 1 3 | 3 1 | 69 | | 0.467353 | | 1 3 | 6 1 | 72 | | 0.204763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.047662 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045005 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.062235 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043885 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2222353219 6.0473307290 2 0.2992843037 8.1439401758 3 0.3020821996 8.2200747950 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.066705472089936 @@ 3 2 -106.989656490285469 @@ 3 3 -106.986858594426437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3430 % Double Excitation Contribution (+/-): 0.4253 % / 1.2317 % ||T1||/||T2|| : 7.7039 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 | 67 | | 0.871337 | | 1 3 | 2 1 | 68 | | -0.371275 | | 1 3 | 4 1 | 70 | | -0.229069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.034824 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.032637 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.028209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4113 % Double Excitation Contribution (+/-): 0.4198 % / 1.1688 % ||T1||/||T2|| : 7.8706 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 | | 0.797595 | | 3 1 | 2 4 | 47 | | -0.490912 | | 3 1 | 3 4 | 48 | | -0.217103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.027814 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025809 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4150 % Double Excitation Contribution (+/-): 0.4007 % / 1.1843 % ||T1||/||T2|| : 7.8797 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 | 67 | | 0.316770 | | 1 3 | 2 1 | 68 | | 0.716934 | | 1 3 | 3 1 | 69 | | 0.469049 | | 1 3 | 4 1 | 70 | | 0.199192 | | 1 3 | 6 1 | 72 | | 0.233459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.027926 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025180 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.2837203748 7.7204241268 2 0.2849587119 7.7541209945 3 0.3658412605 9.9550471004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.005220419181441 @@ 4 2 -107.003982082043336 @@ 4 3 -106.923099533440052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9564 % Double Excitation Contribution : 5.0436 % ||T1||/||T2|| : 4.3390 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 | 40 | | 0.580338 | | 2 3 | 2 1 | 41 | | -0.330549 | | 3 2 | 1 1 | 25 | | 0.580338 | | 3 2 | 2 1 | 26 | | -0.330549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047629 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194891 Printed all double excitations greater than 0.044916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1890 % Double Excitation Contribution : 4.8110 % ||T1||/||T2|| : 4.4481 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 | 40 | | -0.582292 | | 2 3 | 2 1 | 41 | | 0.329476 | | 3 2 | 1 1 | 25 | | 0.582292 | | 3 2 | 2 1 | 26 | | -0.329476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.046808 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.043962 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.043962 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.046808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1294 % Double Excitation Contribution : 4.8706 % ||T1||/||T2|| : 4.4194 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 | 40 | | 0.359467 | | 2 3 | 2 1 | 41 | | 0.565603 | | 3 2 | 1 1 | 25 | | 0.359557 | | 3 2 | 2 1 | 26 | | 0.565744 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.045793 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.045804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044139 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.2808587962 7.6425566120 2 0.2845615243 7.7433129690 3 0.3650238423 9.9328040194 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.008081997784330 @@ 4 2 -107.004379269683753 @@ 4 3 -106.923916951652373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.3680 % / 1.1870 % ||T1||/||T2|| : 7.9567 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 | 40 | | 0.581393 | | 2 3 | 2 1 | 41 | | -0.342824 | | 3 2 | 1 1 | 25 | | 0.581392 | | 3 2 | 2 1 | 26 | | -0.342823 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006939 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006939 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007399 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007504 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007504 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007399 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.004993 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006790 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005255 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005836 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009697 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009959 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.012600 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023249 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007902 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013887 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006390 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022025 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005667 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005553 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007152 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007893 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009498 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006045 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006943 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010710 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005483 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006908 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007303 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009185 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.009608 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011390 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012122 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014345 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009094 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010908 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005692 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.012684 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.015512 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013887 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006390 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022025 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006045 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010710 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006908 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009185 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005743 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005660 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007963 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010219 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014217 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018776 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.006291 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008575 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010698 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005073 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013701 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016870 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005224 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006407 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007156 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008879 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005743 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005660 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.004993 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006790 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007963 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.010219 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018776 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.006291 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005667 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005233 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007317 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013276 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.005140 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008611 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012227 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009608 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011390 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012122 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014345 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009094 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010908 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005692 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.012684 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.015512 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005233 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007317 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013276 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.005140 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008611 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012227 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005255 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005836 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009697 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010698 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005073 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016870 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009959 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.012600 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023249 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007902 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.005553 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007152 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007893 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.009498 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005224 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006407 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007156 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008880 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014217 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006943 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008575 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005483 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013702 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.3789 % / 1.2474 % ||T1||/||T2|| : 7.7776 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 | 40 | | -0.591212 | | 2 3 | 2 1 | 41 | | 0.335325 | | 3 2 | 1 1 | 25 | | 0.591212 | | 3 2 | 2 1 | 26 | | -0.335325 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007078 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007078 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007557 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007557 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007557 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007557 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006910 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005350 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005924 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009850 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011851 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013807 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024143 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.008273 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014219 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006530 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022471 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005528 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005400 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.006972 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007679 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009248 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006161 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007124 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010645 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005649 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006741 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007324 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008869 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009737 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011545 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012264 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014521 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009212 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.011054 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.005761 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.012861 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.015733 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014219 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006530 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022471 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006161 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010645 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006741 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008869 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.006237 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005208 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008240 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010541 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014901 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019224 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.006420 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008934 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010835 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005162 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014160 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017073 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006223 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006949 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008627 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.006237 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005208 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006910 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.008240 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010541 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019224 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.006420 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005528 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007259 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.008354 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013596 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.005306 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008547 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012027 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009737 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011545 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012264 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014521 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009212 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011054 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005761 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.012861 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.015733 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007259 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008354 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013596 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.005306 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008547 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012027 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005350 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005924 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009850 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010835 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005162 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017073 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011851 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.013807 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024143 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.008273 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.005400 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006972 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007679 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009248 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006223 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006949 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008627 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014901 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007124 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008934 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005649 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.014160 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.005101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3514 % Double Excitation Contribution (+/-): 0.4214 % / 1.2273 % ||T1||/||T2|| : 7.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.378340 | | 2 3 | 2 1 | 41 | | 0.564810 | | 3 2 | 1 1 | 25 | | 0.378345 | | 3 2 | 2 1 | 26 | | 0.564818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006743 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006743 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007205 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007279 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007279 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007205 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006420 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006497 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.009146 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015629 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008729 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015125 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005711 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009490 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.009153 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.011198 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.011919 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.014422 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009685 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009267 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.014296 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.018172 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.006259 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008477 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010675 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013056 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016186 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005452 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006239 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006958 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007179 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008352 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006033 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007146 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008621 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010444 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008729 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015125 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006568 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005219 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013259 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009685 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009267 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.018172 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.006259 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010675 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016186 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013260 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007662 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011685 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012617 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005323 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006490 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009771 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011771 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008800 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010641 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005943 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012308 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.015143 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007662 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012617 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005710 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009490 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011192 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011689 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.022517 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.007708 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013675 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006158 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021179 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006239 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006958 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007179 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008352 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006033 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007146 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008621 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010444 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006568 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005219 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011192 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011689 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.022517 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.007708 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013676 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006158 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021179 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006420 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006489 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011770 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006497 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.009146 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015629 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.009153 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.011198 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.011919 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.014422 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008800 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010640 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005943 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012308 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015143 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011684 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.014296 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005323 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008477 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009770 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013056 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.005136 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2889407939802169 Iter. 1: Coupled cluster CC3 energy : -107.2987500874950513 Iter. 2: Coupled cluster CC3 energy : -107.2980672015336978 Iter. 3: Coupled cluster CC3 energy : -107.2982017442738965 Iter. 4: Coupled cluster CC3 energy : -107.2982937051595798 Iter. 5: Coupled cluster CC3 energy : -107.2983094013590630 Iter. 6: Coupled cluster CC3 energy : -107.2982997094394904 Iter. 7: Coupled cluster CC3 energy : -107.2983002839172570 Iter. 8: Coupled cluster CC3 energy : -107.2983013749151553 Iter. 9: Coupled cluster CC3 energy : -107.2983010723067849 Iter. 10: Coupled cluster CC3 energy : -107.2983011874597139 Iter. 11: Coupled cluster CC3 energy : -107.2983012080547240 Iter. 12: Coupled cluster CC3 energy : -107.2983011711098555 Iter. 13: Coupled cluster CC3 energy : -107.2983011724902838 CC3 energy converged to within 0.10D-07 is -107.298301172490 Final 2-norm of the CC vector function: 1.81863454D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2889407940 Total CC3 energy: -107.2983011725 +--------------------------------------------+ ! 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: 20710 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= 0.299363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366165423 6.4386636417 2 0.2817731509 7.6674374691 3 0.2932412792 7.9795011149 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.061684630235490 @@ 1 2 -107.016528021594155 @@ 1 3 -107.005059893276268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2163 % Double Excitation Contribution : 9.7837 % ||T1||/||T2|| : 3.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.849509 | | 1 1 | 2 4 | 86 | | -0.332043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.077209 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.081316 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065478 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065855 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.098392 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065855 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.098392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.189965 Printed all double excitations greater than 0.062558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2609 % Double Excitation Contribution : 8.7391 % ||T1||/||T2|| : 3.2315 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 | 113 | | -0.566933 | | 2 2 | 2 1 | 114 | | 0.327805 | | 3 3 | 1 1 | 128 | | 0.566933 | | 3 3 | 2 1 | 129 | | -0.327805 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065873 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078214 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065873 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4431 % Double Excitation Contribution : 10.5569 % ||T1||/||T2|| : 2.9108 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 | 113 | | 0.596653 | | 2 2 | 2 1 | 114 | | -0.282492 | | 3 3 | 1 1 | 128 | | 0.596653 | | 3 3 | 2 1 | 129 | | -0.282492 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067611 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.080035 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.078560 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.070767 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.070767 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067611 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.080035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189149 Printed all double excitations greater than 0.064983 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= 0.293241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236643 6.439371 2 0.281784 7.667727 3 0.293273 7.980371 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.005027937397813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2471 % Double Excitation Contribution : 9.7529 % ||T1||/||T2|| : 3.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.849667 | | 1 1 | 2 4 | 86 | | -0.332080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.077042 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.081220 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065482 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065661 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.098175 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065661 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.098175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.189997 Printed all double excitations greater than 0.062459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2807 % Double Excitation Contribution : 8.7193 % ||T1||/||T2|| : 3.2356 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 | 113 | | -0.566986 | | 2 2 | 2 1 | 114 | | 0.327857 | | 3 3 | 1 1 | 128 | | 0.566986 | | 3 3 | 2 1 | 129 | | -0.327857 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065742 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078103 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065742 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4775 % Double Excitation Contribution : 10.5225 % ||T1||/||T2|| : 2.9161 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 | 113 | | 0.596766 | | 2 2 | 2 1 | 114 | | -0.282539 | | 3 3 | 1 1 | 128 | | 0.596766 | | 3 3 | 2 1 | 129 | | -0.282539 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067452 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.079904 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.078299 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.070615 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.070615 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067452 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.189185 Printed all double excitations greater than 0.064877 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= 0.281784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236692 6.440724 2 0.281804 7.668266 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.016497584503526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3035 % Double Excitation Contribution : 9.6965 % ||T1||/||T2|| : 3.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.849947 | | 1 1 | 2 4 | 86 | | -0.332178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.076735 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.081046 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065487 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065301 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.097774 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065301 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.097774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.190056 Printed all double excitations greater than 0.062279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3169 % Double Excitation Contribution : 8.6831 % ||T1||/||T2|| : 3.2429 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 | 113 | | -0.567104 | | 2 2 | 2 1 | 114 | | 0.327921 | | 3 3 | 1 1 | 128 | | 0.567104 | | 3 3 | 2 1 | 129 | | -0.327921 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065500 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.077901 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065500 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.077901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.191120 Printed all double excitations greater than 0.058934 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236889 6.446079 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236889 6.446078 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 -107.061412166009745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5132 % Double Excitation Contribution : 9.4868 % ||T1||/||T2|| : 3.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.850775 | | 1 1 | 2 4 | 86 | | -0.332943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.075585 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.080379 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065493 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063921 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.096244 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063921 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.096244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.190277 Printed all double excitations greater than 0.061601 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.280858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2343886492 6.3780395882 2 0.2756596130 7.5010796405 3 0.2798735542 7.6157468147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.063912523277821 @@ 1 2 -107.022641559492527 @@ 1 3 -107.018427618248140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2571 % Double Excitation Contribution (+/-): 1.3444 % / 2.3985 % ||T1||/||T2|| : 5.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.864563 | | 1 1 | 2 4 | 86 | | -0.350579 | | 1 1 | 4 4 | 88 | | -0.218160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039203 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045237 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049629 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045237 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1183 % Double Excitation Contribution (+/-): 1.2575 % / 1.6243 % ||T1||/||T2|| : 5.8053 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 | 113 | | 0.563170 | | 2 2 | 2 1 | 114 | | -0.348042 | | 3 3 | 1 1 | 128 | | 0.563170 | | 3 3 | 2 1 | 129 | | -0.348042 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007943 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010080 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.011738 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.008442 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.018506 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.019380 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.010865 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.011806 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.019044 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.020430 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012623 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.013356 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012450 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.013876 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007472 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.008260 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006967 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014164 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016730 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.008450 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009888 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007943 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010080 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.011738 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.008442 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.018506 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.019380 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.010865 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.011806 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.019044 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.020430 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012623 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.013356 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012450 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.013876 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007472 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.008260 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006967 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014164 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016730 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.008450 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009888 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010849 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030140 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009743 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016270 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007312 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023552 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.015029 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013503 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033475 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028496 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.009862 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.031674 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026539 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011845 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008446 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011840 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012999 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015454 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018264 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028496 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.009862 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022744 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.020331 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013094 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009431 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008133 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008281 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008626 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010241 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.031674 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.026539 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.020331 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013094 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.013025 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011845 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008446 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009431 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011840 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012999 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008133 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008281 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015454 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018264 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008626 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010241 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.010849 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030140 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009743 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016270 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007312 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023552 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.015029 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010253 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013503 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007141 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007807 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007807 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007141 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007807 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.006790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9635 % Double Excitation Contribution (+/-): 0.7625 % / 2.2740 % ||T1||/||T2|| : 5.6509 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 | 113 | | 0.576849 | | 2 2 | 2 1 | 114 | | -0.342271 | | 3 3 | 1 1 | 128 | | -0.576849 | | 3 3 | 2 1 | 129 | | 0.342271 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036210 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035135 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 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= 0.279874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234377 6.377721 2 0.275650 7.500817 3 0.279864 7.615483 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.018437318719876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2571 % Double Excitation Contribution (+/-): 1.3444 % / 2.3985 % ||T1||/||T2|| : 5.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.864564 | | 1 1 | 2 4 | 86 | | -0.350579 | | 1 1 | 4 4 | 88 | | -0.218160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039203 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045237 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049629 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045237 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1183 % Double Excitation Contribution (+/-): 1.2575 % / 1.6243 % ||T1||/||T2|| : 5.8053 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 | 113 | | 0.563170 | | 2 2 | 2 1 | 114 | | -0.348042 | | 3 3 | 1 1 | 128 | | 0.563170 | | 3 3 | 2 1 | 129 | | -0.348042 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007943 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010080 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.011738 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.008441 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.018506 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.019380 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.010866 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.011806 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.019044 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.020430 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012623 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.013356 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012450 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.013876 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007472 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.008260 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006967 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014164 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016730 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.008450 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009888 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007943 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010080 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.011738 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.008441 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.018506 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.019380 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.010866 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.011806 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.019044 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.020430 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012623 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.013356 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012450 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.013876 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007472 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.008260 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006967 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014164 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016730 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.008450 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009888 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010849 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030140 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009743 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016270 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007312 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023552 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.015029 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013503 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033475 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028496 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.009862 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.031674 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026539 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011845 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008446 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011840 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012999 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015454 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018264 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028496 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.009862 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022745 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.020331 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013094 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009431 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008133 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008281 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008626 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010241 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.031674 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.026539 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.020331 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013094 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.013025 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011845 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008446 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009431 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011840 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012999 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008133 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008281 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015454 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018264 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008626 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010241 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.010849 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030140 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009743 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016270 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007312 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023552 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.015029 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010253 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013503 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007141 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007807 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007807 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007141 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007807 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.006790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9635 % Double Excitation Contribution (+/-): 0.7625 % / 2.2740 % ||T1||/||T2|| : 5.6509 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 | 113 | | 0.576849 | | 2 2 | 2 1 | 114 | | -0.342271 | | 3 3 | 1 1 | 128 | | -0.576849 | | 3 3 | 2 1 | 129 | | 0.342271 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036210 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035135 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 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= 0.275650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234418 6.378842 2 0.275668 7.501303 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.022633361324154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution (+/-): 1.3398 % / 2.3919 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.864628 | | 1 1 | 2 4 | 86 | | -0.350570 | | 1 1 | 4 4 | 88 | | -0.218169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039155 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045151 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049539 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045151 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1245 % Double Excitation Contribution (+/-): 1.2542 % / 1.6213 % ||T1||/||T2|| : 5.8118 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 | 113 | | 0.563203 | | 2 2 | 2 1 | 114 | | -0.348037 | | 3 3 | 1 1 | 128 | | 0.563203 | | 3 3 | 2 1 | 129 | | -0.348037 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007937 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010077 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.011712 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.008428 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.018471 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.019345 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.010849 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.011789 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.019022 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.020408 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012610 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.013343 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012440 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.013866 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007467 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.008255 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006962 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014160 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016725 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.008448 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009885 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007937 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010077 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.011712 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.008428 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.018471 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.019345 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.010849 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.011789 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.019022 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.020408 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012610 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.013343 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012440 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.013866 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007467 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.008255 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006962 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014160 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016725 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.008448 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009885 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010827 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030097 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009733 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016262 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007309 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023546 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.015009 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010247 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013500 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033397 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028438 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.009841 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.031626 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026495 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011827 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008434 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011832 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012991 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015449 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018257 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028438 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.009841 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022704 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.020306 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013074 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009419 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008129 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008276 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008624 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010237 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.031626 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.026495 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.020306 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013074 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.013019 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011827 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008434 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009419 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011832 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012991 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008129 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008276 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015449 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018257 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008624 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010237 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.010827 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030097 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009733 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016262 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007309 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023546 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.015009 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010247 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013500 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007141 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007806 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007806 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007141 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007806 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.006783 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234541 6.382181 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234542 6.382220 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.063758910649597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3565 % Double Excitation Contribution (+/-): 1.2990 % / 2.3445 % ||T1||/||T2|| : 5.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.864841 | | 1 1 | 2 4 | 86 | | -0.350954 | | 1 1 | 4 4 | 88 | | -0.218631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.038850 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044387 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048818 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044387 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038176 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.306218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2205563332 6.0016431238 2 0.2986567695 8.1268641025 3 0.3046713574 8.2905293636 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.077744839246307 @@ 2 2 -106.999644402963781 @@ 2 3 -106.993629815102892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1639 % Double Excitation Contribution : 9.8361 % ||T1||/||T2|| : 3.0276 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 | 61 | | 0.847734 | | 1 2 | 2 1 | 62 | | -0.335433 | | 1 2 | 4 1 | 64 | | -0.200866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064254 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.068266 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066067 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.097312 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071784 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109609 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189909 Printed all double excitations greater than 0.062725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9286 % Double Excitation Contribution : 9.0714 % ||T1||/||T2|| : 3.1660 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 | | 0.792823 | | 2 1 | 2 4 | 47 | | -0.474730 | | 2 1 | 3 4 | 48 | | -0.194285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060762 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.090034 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088636 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.062943 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.070099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0097 % Double Excitation Contribution : 8.9903 % ||T1||/||T2|| : 3.1817 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 | 61 | | 0.274418 | | 1 2 | 2 1 | 62 | | 0.730199 | | 1 2 | 3 1 | 63 | | 0.458222 | | 1 2 | 4 1 | 64 | | 0.192069 | | 1 2 | 6 1 | 66 | | 0.198492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092604 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064236 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059968 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= 0.304671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220564 6.001848 2 0.298663 8.127022 3 0.304676 8.290643 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.993625629666028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1710 % Double Excitation Contribution : 9.8290 % ||T1||/||T2|| : 3.0289 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 | 61 | | 0.847764 | | 1 2 | 2 1 | 62 | | -0.335460 | | 1 2 | 4 1 | 64 | | -0.200870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064217 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.068242 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066025 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.097266 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071744 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109563 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189917 Printed all double excitations greater than 0.062703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9344 % Double Excitation Contribution : 9.0656 % ||T1||/||T2|| : 3.1671 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 | | 0.792856 | | 2 1 | 2 4 | 47 | | -0.474736 | | 2 1 | 3 4 | 48 | | -0.194278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060756 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089994 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088597 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.062912 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.070079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0155 % Double Excitation Contribution : 8.9845 % ||T1||/||T2|| : 3.1828 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 | 61 | | 0.274450 | | 1 2 | 2 1 | 62 | | 0.730220 | | 1 2 | 3 1 | 63 | | 0.458230 | | 1 2 | 4 1 | 64 | | 0.192071 | | 1 2 | 6 1 | 66 | | 0.198486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092567 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064232 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 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= 0.298663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220581 6.002322 2 0.298675 8.127363 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.999626084073398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1986 % Double Excitation Contribution : 9.8014 % ||T1||/||T2|| : 3.0336 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 | 61 | | 0.847898 | | 1 2 | 2 1 | 62 | | -0.335508 | | 1 2 | 4 1 | 64 | | -0.200892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064059 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.068149 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065834 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.097058 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071589 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109381 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9573 % Double Excitation Contribution : 9.0427 % ||T1||/||T2|| : 3.1715 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 | | 0.792970 | | 2 1 | 2 4 | 47 | | -0.474779 | | 2 1 | 3 4 | 48 | | -0.194291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060760 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089825 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088424 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.062798 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.070008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220831 6.009112 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220831 6.009107 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.077470554562439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5289 % Double Excitation Contribution : 9.4711 % ||T1||/||T2|| : 3.0917 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 | 61 | | 0.849373 | | 1 2 | 2 1 | 62 | | -0.336367 | | 1 2 | 4 1 | 64 | | -0.201425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.062195 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.067011 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063564 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094563 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069704 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.107206 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.190293 Printed all double excitations greater than 0.061550 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.302082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2192010230 5.9647632558 2 0.2970432285 8.0829574179 3 0.3011710174 8.1952802676 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.079100149499325 @@ 2 2 -107.001257943983262 @@ 2 3 -106.997130155081308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4125 % Double Excitation Contribution (+/-): 1.0593 % / 2.5282 % ||T1||/||T2|| : 5.1841 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 | 61 | | 0.866461 | | 1 2 | 2 1 | 62 | | -0.359821 | | 1 2 | 4 1 | 64 | | -0.221780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.045205 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049651 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7062 % Double Excitation Contribution (+/-): 1.0037 % / 2.2901 % ||T1||/||T2|| : 5.4185 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 | | 0.801752 | | 2 1 | 2 4 | 47 | | -0.494363 | | 2 1 | 3 4 | 48 | | -0.211032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036831 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044546 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040722 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7733 % Double Excitation Contribution (+/-): 0.9476 % / 2.2791 % ||T1||/||T2|| : 5.4764 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 | 61 | | 0.302287 | | 1 2 | 2 1 | 62 | | 0.723310 | | 1 2 | 3 1 | 63 | | 0.468686 | | 1 2 | 4 1 | 64 | | 0.211062 | | 1 2 | 6 1 | 66 | | 0.229733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043213 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035926 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= 0.301171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219190 5.964476 2 0.297034 8.082696 3 0.301161 8.195015 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.997139885870581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4125 % Double Excitation Contribution (+/-): 1.0593 % / 2.5282 % ||T1||/||T2|| : 5.1840 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 | 61 | | 0.866463 | | 1 2 | 2 1 | 62 | | -0.359817 | | 1 2 | 4 1 | 64 | | -0.221779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.045205 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049651 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7062 % Double Excitation Contribution (+/-): 1.0037 % / 2.2901 % ||T1||/||T2|| : 5.4185 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 | | 0.801752 | | 2 1 | 2 4 | 47 | | -0.494362 | | 2 1 | 3 4 | 48 | | -0.211031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036831 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044546 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040722 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7733 % Double Excitation Contribution (+/-): 0.9476 % / 2.2791 % ||T1||/||T2|| : 5.4764 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 | 61 | | 0.302280 | | 1 2 | 2 1 | 62 | | 0.723313 | | 1 2 | 3 1 | 63 | | 0.468685 | | 1 2 | 4 1 | 64 | | 0.211064 | | 1 2 | 6 1 | 66 | | 0.229733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043213 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035926 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= 0.297034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219228 5.965493 2 0.297060 8.083411 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.001241285026154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4221 % Double Excitation Contribution (+/-): 1.0561 % / 2.5218 % ||T1||/||T2|| : 5.1913 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 | 61 | | 0.866516 | | 1 2 | 2 1 | 62 | | -0.359831 | | 1 2 | 4 1 | 64 | | -0.221762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.045122 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049568 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.055044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7141 % Double Excitation Contribution (+/-): 1.0010 % / 2.2849 % ||T1||/||T2|| : 5.4252 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 | | 0.801807 | | 2 1 | 2 4 | 47 | | -0.494368 | | 2 1 | 3 4 | 48 | | -0.211008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036766 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044477 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040653 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036254 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219418 5.970668 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219420 5.970724 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.078881090716735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5643 % Double Excitation Contribution (+/-): 1.0060 % / 2.4297 % ||T1||/||T2|| : 5.3016 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 | 61 | | 0.866907 | | 1 2 | 2 1 | 62 | | -0.360510 | | 1 2 | 4 1 | 64 | | -0.222336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043720 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048257 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037071 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.306218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2205563332 6.0016431238 2 0.2986567695 8.1268641025 3 0.3046713574 8.2905293636 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.077744839246321 @@ 3 2 -106.999644402963781 @@ 3 3 -106.993629815102906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1639 % Double Excitation Contribution : 9.8361 % ||T1||/||T2|| : 3.0276 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 | 67 | | 0.847734 | | 1 3 | 2 1 | 68 | | -0.335433 | | 1 3 | 4 1 | 70 | | -0.200866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064254 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071784 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109609 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071053 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.068266 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066067 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.097312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189909 Printed all double excitations greater than 0.062725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9286 % Double Excitation Contribution : 9.0714 % ||T1||/||T2|| : 3.1660 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 | | 0.792823 | | 3 1 | 2 4 | 47 | | -0.474730 | | 3 1 | 3 4 | 48 | | -0.194285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060762 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088636 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.090034 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.062943 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.070099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190713 Printed all double excitations greater than 0.060238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0097 % Double Excitation Contribution : 8.9903 % ||T1||/||T2|| : 3.1817 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 | 67 | | 0.274418 | | 1 3 | 2 1 | 68 | | 0.730199 | | 1 3 | 3 1 | 69 | | 0.458222 | | 1 3 | 4 1 | 70 | | 0.192069 | | 1 3 | 6 1 | 72 | | 0.198492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079231 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092604 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059968 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= 0.304671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220564 6.001848 2 0.298663 8.127022 3 0.304676 8.290643 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.993625629666042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1710 % Double Excitation Contribution : 9.8290 % ||T1||/||T2|| : 3.0289 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 | 67 | | 0.847764 | | 1 3 | 2 1 | 68 | | -0.335460 | | 1 3 | 4 1 | 70 | | -0.200870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064217 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071744 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109563 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071045 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.068242 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066025 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.097266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189917 Printed all double excitations greater than 0.062703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9344 % Double Excitation Contribution : 9.0656 % ||T1||/||T2|| : 3.1671 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 | | 0.792856 | | 3 1 | 2 4 | 47 | | -0.474736 | | 3 1 | 3 4 | 48 | | -0.194278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060756 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088597 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089994 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.062912 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.070079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0155 % Double Excitation Contribution : 8.9845 % ||T1||/||T2|| : 3.1828 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 | 67 | | 0.274450 | | 1 3 | 2 1 | 68 | | 0.730220 | | 1 3 | 3 1 | 69 | | 0.458230 | | 1 3 | 4 1 | 70 | | 0.192071 | | 1 3 | 6 1 | 72 | | 0.198486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079196 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092567 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 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= 0.298663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220581 6.002322 2 0.298675 8.127363 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.999626084073398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1986 % Double Excitation Contribution : 9.8014 % ||T1||/||T2|| : 3.0336 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 | 67 | | 0.847898 | | 1 3 | 2 1 | 68 | | -0.335508 | | 1 3 | 4 1 | 70 | | -0.200892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064059 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071589 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109381 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071047 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.068149 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065834 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.097058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9573 % Double Excitation Contribution : 9.0427 % ||T1||/||T2|| : 3.1715 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 | | 0.792970 | | 3 1 | 2 4 | 47 | | -0.474779 | | 3 1 | 3 4 | 48 | | -0.194291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060760 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088424 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089825 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.062798 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.070008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220831 6.009112 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220831 6.009107 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.077470554562439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5289 % Double Excitation Contribution : 9.4711 % ||T1||/||T2|| : 3.0917 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 | 67 | | 0.849373 | | 1 3 | 2 1 | 68 | | -0.336367 | | 1 3 | 4 1 | 70 | | -0.201425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.062195 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069704 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.107206 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070985 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.067011 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063564 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.190293 Printed all double excitations greater than 0.061550 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.302082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2192010230 5.9647632558 2 0.2970432285 8.0829574179 3 0.3011710174 8.1952802676 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.079100149499340 @@ 3 2 -107.001257943983262 @@ 3 3 -106.997130155081308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4125 % Double Excitation Contribution (+/-): 1.0593 % / 2.5282 % ||T1||/||T2|| : 5.1841 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 | 67 | | 0.866461 | | 1 3 | 2 1 | 68 | | -0.359821 | | 1 3 | 4 1 | 70 | | -0.221780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.055123 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049651 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.045205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7062 % Double Excitation Contribution (+/-): 1.0037 % / 2.2901 % ||T1||/||T2|| : 5.4185 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 | | 0.801752 | | 3 1 | 2 4 | 47 | | -0.494363 | | 3 1 | 3 4 | 48 | | -0.211032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044696 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036831 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044546 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7733 % Double Excitation Contribution (+/-): 0.9476 % / 2.2791 % ||T1||/||T2|| : 5.4764 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 | 67 | | 0.302287 | | 1 3 | 2 1 | 68 | | 0.723310 | | 1 3 | 3 1 | 69 | | 0.468686 | | 1 3 | 4 1 | 70 | | 0.211062 | | 1 3 | 6 1 | 72 | | 0.229733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039390 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035926 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= 0.301171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219190 5.964476 2 0.297034 8.082696 3 0.301161 8.195015 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.997139885870581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4125 % Double Excitation Contribution (+/-): 1.0593 % / 2.5282 % ||T1||/||T2|| : 5.1840 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 | 67 | | 0.866463 | | 1 3 | 2 1 | 68 | | -0.359817 | | 1 3 | 4 1 | 70 | | -0.221779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.055123 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049651 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.045205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7062 % Double Excitation Contribution (+/-): 1.0037 % / 2.2901 % ||T1||/||T2|| : 5.4185 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 | | 0.801752 | | 3 1 | 2 4 | 47 | | -0.494362 | | 3 1 | 3 4 | 48 | | -0.211031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044696 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036831 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044546 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7733 % Double Excitation Contribution (+/-): 0.9476 % / 2.2791 % ||T1||/||T2|| : 5.4764 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 | 67 | | 0.302280 | | 1 3 | 2 1 | 68 | | 0.723313 | | 1 3 | 3 1 | 69 | | 0.468685 | | 1 3 | 4 1 | 70 | | 0.211064 | | 1 3 | 6 1 | 72 | | 0.229733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039390 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035926 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= 0.297034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219228 5.965493 2 0.297060 8.083411 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.001241285026154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4221 % Double Excitation Contribution (+/-): 1.0561 % / 2.5218 % ||T1||/||T2|| : 5.1913 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 | 67 | | 0.866516 | | 1 3 | 2 1 | 68 | | -0.359831 | | 1 3 | 4 1 | 70 | | -0.221762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.055044 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049568 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.045122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7141 % Double Excitation Contribution (+/-): 1.0010 % / 2.2849 % ||T1||/||T2|| : 5.4252 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 | | 0.801807 | | 3 1 | 2 4 | 47 | | -0.494368 | | 3 1 | 3 4 | 48 | | -0.211008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044626 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036766 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044477 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036254 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219418 5.970668 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219420 5.970724 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.078881090716749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5643 % Double Excitation Contribution (+/-): 1.0060 % / 2.4297 % ||T1||/||T2|| : 5.3016 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 | 67 | | 0.866907 | | 1 3 | 2 1 | 68 | | -0.360510 | | 1 3 | 4 1 | 70 | | -0.222336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053869 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048257 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037071 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.365841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816417025 7.6638605756 2 0.2829994553 7.7008069092 3 0.3633190497 9.8864142510 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.016659470015000 @@ 4 2 -107.015301717197659 @@ 4 3 -106.934982122834882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5781 % Double Excitation Contribution : 9.4219 % ||T1||/||T2|| : 3.1006 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 | 40 | | 0.564707 | | 2 3 | 2 1 | 41 | | -0.326758 | | 3 2 | 1 1 | 25 | | 0.564707 | | 3 2 | 2 1 | 26 | | -0.326758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071751 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064646 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064646 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7630 % Double Excitation Contribution : 9.2370 % ||T1||/||T2|| : 3.1347 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 | 40 | | -0.566960 | | 2 3 | 2 1 | 41 | | 0.325198 | | 3 2 | 1 1 | 25 | | 0.566960 | | 3 2 | 2 1 | 26 | | -0.325198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071425 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064883 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064883 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.190539 Printed all double excitations greater than 0.060785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6243 % Double Excitation Contribution : 9.3757 % ||T1||/||T2|| : 3.1090 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 | 40 | | 0.352148 | | 2 3 | 2 1 | 41 | | 0.550694 | | 3 2 | 1 1 | 25 | | 0.352233 | | 3 2 | 2 1 | 26 | | 0.550830 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.068378 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.068395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.190394 Printed all double excitations greater than 0.061240 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= 0.363319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281651 7.664112 2 0.283009 7.701072 3 0.363328 9.886661 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.934973072919391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5877 % Double Excitation Contribution : 9.4123 % ||T1||/||T2|| : 3.1023 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 | 40 | | 0.564734 | | 2 3 | 2 1 | 41 | | -0.326789 | | 3 2 | 1 1 | 25 | | 0.564734 | | 3 2 | 2 1 | 26 | | -0.326789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071706 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064598 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064598 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.190355 Printed all double excitations greater than 0.061359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7730 % Double Excitation Contribution : 9.2270 % ||T1||/||T2|| : 3.1365 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 | 40 | | -0.567001 | | 2 3 | 2 1 | 41 | | 0.325205 | | 3 2 | 1 1 | 25 | | 0.567001 | | 3 2 | 2 1 | 26 | | -0.325205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071379 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064835 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064835 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.190550 Printed all double excitations greater than 0.060752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6348 % Double Excitation Contribution : 9.3652 % ||T1||/||T2|| : 3.1109 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 | 40 | | 0.352174 | | 2 3 | 2 1 | 41 | | 0.550725 | | 3 2 | 1 1 | 25 | | 0.352260 | | 3 2 | 2 1 | 26 | | 0.550860 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.068337 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.068354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.190405 Printed all double excitations greater than 0.061205 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= 0.283009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281803 7.668251 2 0.283148 7.704844 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= 0.283148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281803 7.668249 2 0.283148 7.704842 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.015153412130644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8807 % Double Excitation Contribution : 9.1193 % ||T1||/||T2|| : 3.1569 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 | 40 | | 0.565721 | | 2 3 | 2 1 | 41 | | -0.327160 | | 3 2 | 1 1 | 25 | | 0.565721 | | 3 2 | 2 1 | 26 | | -0.327160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070327 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063054 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063054 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.190663 Printed all double excitations greater than 0.060396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0747 % Double Excitation Contribution : 8.9253 % ||T1||/||T2|| : 3.1944 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 | 40 | | -0.567971 | | 2 3 | 2 1 | 41 | | 0.325627 | | 3 2 | 1 1 | 25 | | 0.567971 | | 3 2 | 2 1 | 26 | | -0.325627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.069964 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063261 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.063261 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.069964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.190866 Printed all double excitations greater than 0.059751 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281804 7.668273 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.016497330801940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8807 % Double Excitation Contribution : 9.1193 % ||T1||/||T2|| : 3.1569 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 | 40 | | 0.565721 | | 2 3 | 2 1 | 41 | | -0.327160 | | 3 2 | 1 1 | 25 | | 0.565721 | | 3 2 | 2 1 | 26 | | -0.327160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070327 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063054 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063054 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.190663 Printed all double excitations greater than 0.060396 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.365024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797704101 7.6129401204 2 0.2828224037 7.6959890910 3 0.3627769088 9.8716618473 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.018530762369224 @@ 4 2 -107.015478768763657 @@ 4 3 -106.935524263711542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8420 % Double Excitation Contribution (+/-): 0.7956 % / 2.3624 % ||T1||/||T2|| : 5.5377 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 | 40 | | 0.576671 | | 2 3 | 2 1 | 41 | | -0.341904 | | 3 2 | 1 1 | 25 | | 0.576671 | | 3 2 | 2 1 | 26 | | -0.341904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036208 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7268 % Double Excitation Contribution (+/-): 0.8301 % / 2.4431 % ||T1||/||T2|| : 5.4361 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 | 40 | | -0.585021 | | 2 3 | 2 1 | 41 | | 0.335579 | | 3 2 | 1 1 | 25 | | 0.585021 | | 3 2 | 2 1 | 26 | | -0.335579 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037180 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4983 % Double Excitation Contribution (+/-): 1.0436 % / 2.4581 % ||T1||/||T2|| : 5.2495 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 | 40 | | 0.372193 | | 2 3 | 2 1 | 41 | | 0.560855 | | 3 2 | 1 1 | 25 | | 0.372198 | | 3 2 | 2 1 | 26 | | 0.560863 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007717 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007792 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007792 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007717 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013392 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015672 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024657 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007996 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010796 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016709 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010292 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008748 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.009404 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.018078 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.020045 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.018974 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.021470 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.018546 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019404 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.026370 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.030667 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011017 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011500 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013955 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015042 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018252 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008264 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.013097 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013530 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011997 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013140 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008579 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009698 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009728 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011649 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010796 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016709 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008172 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030406 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.018545 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019404 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.030666 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011017 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013954 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018252 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012573 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030406 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014999 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022046 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022369 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009984 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008567 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011240 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013384 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012203 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014116 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007593 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.013904 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.016885 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012573 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014999 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022369 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010292 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019263 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021490 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.034522 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012349 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016932 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023363 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.013097 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013530 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011997 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013140 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008579 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009698 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009728 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011649 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008172 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019263 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021490 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.034522 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012350 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016932 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023363 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008567 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013384 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013392 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015672 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024657 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007996 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008748 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.009404 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.018078 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.020045 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.018974 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.021470 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012203 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014116 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007593 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.013904 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.016885 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022046 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.026369 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011500 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009984 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011240 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015042 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196467 Printed all double excitations greater than 0.007485 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= 0.362777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279778 7.613155 2 0.282831 7.696232 3 0.362789 9.871982 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.935512514571855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution (+/-): 0.7947 % / 2.3600 % ||T1||/||T2|| : 5.5407 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 | 40 | | 0.576678 | | 2 3 | 2 1 | 41 | | -0.341921 | | 3 2 | 1 1 | 25 | | 0.576678 | | 3 2 | 2 1 | 26 | | -0.341921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036186 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7303 % Double Excitation Contribution (+/-): 0.8291 % / 2.4406 % ||T1||/||T2|| : 5.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.585029 | | 2 3 | 2 1 | 41 | | 0.335594 | | 3 2 | 1 1 | 25 | | 0.585029 | | 3 2 | 2 1 | 26 | | -0.335594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037159 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5024 % Double Excitation Contribution (+/-): 1.0422 % / 2.4554 % ||T1||/||T2|| : 5.2527 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 | 40 | | 0.372216 | | 2 3 | 2 1 | 41 | | 0.560861 | | 3 2 | 1 1 | 25 | | 0.372221 | | 3 2 | 2 1 | 26 | | 0.560869 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007717 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007791 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007791 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007717 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013375 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015655 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024640 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007993 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010792 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016707 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010292 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008738 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.009393 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.018061 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.020029 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.018962 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.021459 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.018527 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019386 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.026348 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.030645 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011010 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011496 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013951 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015041 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018250 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008258 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.013082 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013516 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011988 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013132 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008575 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009694 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009726 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011647 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010792 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016707 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008171 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030372 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.018527 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019386 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.030645 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011010 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013951 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018250 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012556 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030373 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014984 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022027 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022352 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009979 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008565 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011238 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013384 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012198 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014111 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007590 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.013901 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.016882 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012556 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014984 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022352 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010292 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019244 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021471 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.034504 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012343 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016928 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023362 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.013082 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013516 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011988 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013132 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008575 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009694 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009726 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011647 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008171 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019245 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021472 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.034505 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012343 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016929 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023362 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008565 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013383 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013375 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015655 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024640 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007993 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008738 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.009393 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.018061 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.020029 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.018961 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.021459 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012198 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014111 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007590 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.013901 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.016882 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022027 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.026348 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011496 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009979 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011238 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015041 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.007481 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= 0.282831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279878 7.615860 2 0.282969 7.699965 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= 0.282969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279879 7.615897 2 0.282970 7.700002 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.015331308882196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9607 % Double Excitation Contribution (+/-): 0.7634 % / 2.2759 % ||T1||/||T2|| : 5.6483 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 | 40 | | 0.577021 | | 2 3 | 2 1 | 41 | | -0.342043 | | 3 2 | 1 1 | 25 | | 0.577021 | | 3 2 | 2 1 | 26 | | -0.342043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035436 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8477 % Double Excitation Contribution (+/-): 0.7960 % / 2.3563 % ||T1||/||T2|| : 5.5428 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 | 40 | | -0.585397 | | 2 3 | 2 1 | 41 | | 0.335737 | | 3 2 | 1 1 | 25 | | 0.585397 | | 3 2 | 2 1 | 26 | | -0.335737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036398 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035509 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279877 7.615830 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.018424562508372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9643 % Double Excitation Contribution (+/-): 0.7624 % / 2.2733 % ||T1||/||T2|| : 5.6516 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 | 40 | | 0.577040 | | 2 3 | 2 1 | 41 | | -0.342037 | | 3 2 | 1 1 | 25 | | 0.577040 | | 3 2 | 2 1 | 26 | | -0.342037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035404 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034847 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9767383887 Total MP2 energy: -107.2900951663 Total CC2 energy: -107.2949880137 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2009951 | 5.46936 | 44113.335 | 91.52 | | ^1A1 | 2 | 0.2497126 | 6.79502 | 54805.575 | 91.90 | | ^1A1 | 3 | 0.2541973 | 6.91706 | 55789.854 | 90.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1998049 | 5.43697 | 43852.116 | 96.69 | | ^3A1 | 2 | 0.2457251 | 6.68652 | 53930.429 | 97.18 | | ^3A1 | 3 | 0.2488195 | 6.77072 | 54609.565 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1862685 | 5.06862 | 40881.214 | 91.29 | | ^1B1 | 2 | 0.2651725 | 7.21571 | 58198.641 | 91.72 | | ^1B1 | 3 | 0.2703876 | 7.35762 | 59343.225 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1858913 | 5.05836 | 40798.431 | 96.79 | | ^3B1 | 2 | 0.2643234 | 7.19260 | 58012.272 | 96.87 | | ^3B1 | 3 | 0.2678039 | 7.28732 | 58776.166 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1862685 | 5.06862 | 40881.214 | 91.29 | | ^1B2 | 2 | 0.2651725 | 7.21571 | 58198.641 | 91.72 | | ^1B2 | 3 | 0.2703876 | 7.35762 | 59343.225 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1858913 | 5.05836 | 40798.431 | 96.79 | | ^3B2 | 2 | 0.2643234 | 7.19260 | 58012.272 | 96.87 | | ^3B2 | 3 | 0.2678039 | 7.28732 | 58776.166 | 96.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2497122 | 6.79501 | 54805.487 | 91.44 | | ^1A2 | 2 | 0.2510107 | 6.83035 | 55090.489 | 91.73 | | ^1A2 | 3 | 0.3253184 | 8.85236 | 71399.130 | 91.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2488216 | 6.77078 | 54610.027 | 97.04 | | ^3A2 | 2 | 0.2507488 | 6.82322 | 55032.989 | 96.90 | | ^3A2 | 3 | 0.3249975 | 8.84363 | 71328.705 | 96.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0939928704 2 ^1A1 -107.0452754388 3 ^1A1 -107.0407907340 1 ^3A1 -107.0951830716 2 ^3A1 -107.0492628970 3 ^3A1 -107.0461685234 1 ^1B1 -107.1087194965 2 ^1B1 -107.0298154898 3 ^1B1 -107.0246003843 1 ^3B1 -107.1090966836 2 ^3B1 -107.0306646498 3 ^3B1 -107.0271840932 1 ^1B2 -107.1087194965 2 ^1B2 -107.0298154898 3 ^1B2 -107.0246003843 1 ^3B2 -107.1090966836 2 ^3B2 -107.0306646498 3 ^3B2 -107.0271840932 1 ^1A2 -107.0452758372 2 ^1A2 -107.0439772742 3 ^1A2 -106.9696696355 1 ^3A2 -107.0461664214 2 ^3A2 -107.0442392619 3 ^3A2 -106.9699905195 Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2949880137 Total CCSD energy: -107.2889407940 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2419347 | 6.58338 | 53098.518 | 95.20 | | ^1A1 | 2 | 0.2837211 | 7.72044 | 62269.572 | 95.14 | | ^1A1 | 3 | 0.2993629 | 8.14608 | 65702.557 | 94.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2384062 | 6.48736 | 52324.109 | 98.35 | | ^3A1 | 2 | 0.2757671 | 7.50400 | 60523.881 | 98.52 | | ^3A1 | 3 | 0.2808582 | 7.64254 | 61641.260 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2245378 | 6.10999 | 49280.361 | 95.01 | | ^1B1 | 2 | 0.3017514 | 8.21107 | 66226.782 | 95.21 | | ^1B1 | 3 | 0.3062178 | 8.33261 | 67207.049 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2222353 | 6.04733 | 48775.015 | 98.34 | | ^3B1 | 2 | 0.2992843 | 8.14394 | 65685.312 | 98.41 | | ^3B1 | 3 | 0.3020822 | 8.22007 | 66299.379 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2245378 | 6.10999 | 49280.361 | 95.01 | | ^1B2 | 2 | 0.3017514 | 8.21107 | 66226.782 | 95.21 | | ^1B2 | 3 | 0.3062178 | 8.33261 | 67207.049 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2222353 | 6.04733 | 48775.015 | 98.34 | | ^3B2 | 2 | 0.2992843 | 8.14394 | 65685.312 | 98.41 | | ^3B2 | 3 | 0.3020822 | 8.22007 | 66299.379 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2837204 | 7.72042 | 62269.424 | 94.96 | | ^1A2 | 2 | 0.2849587 | 7.75412 | 62541.208 | 95.19 | | ^1A2 | 3 | 0.3658413 | 9.95505 | 80292.875 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2808588 | 7.64256 | 61641.380 | 98.45 | | ^3A2 | 2 | 0.2845615 | 7.74331 | 62454.035 | 98.37 | | ^3A2 | 3 | 0.3650238 | 9.93280 | 80113.472 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0470061410 2 ^1A1 -107.0052197435 3 ^1A1 -106.9895779134 1 ^3A1 -107.0505346097 2 ^3A1 -107.0131736994 3 ^3A1 -107.0080825442 1 ^1B1 -107.0644029449 2 ^1B1 -106.9871893677 3 ^1B1 -106.9827229467 1 ^3B1 -107.0667054721 2 ^3B1 -106.9896564903 3 ^3B1 -106.9868585944 1 ^1B2 -107.0644029449 2 ^1B2 -106.9871893677 3 ^1B2 -106.9827229467 1 ^3B2 -107.0667054721 2 ^3B2 -106.9896564903 3 ^3B2 -106.9868585944 1 ^1A2 -107.0052204192 2 ^1A2 -107.0039820820 3 ^1A2 -106.9230995334 1 ^3A2 -107.0080819978 2 ^3A2 -107.0043792697 3 ^3A2 -106.9239169517 Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2889407940 Total CC3 energy: -107.2983011725 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2368890 | 6.44608 | 51991.127 | 90.51 | | ^1A1 | 2 | 0.2818036 | 7.66827 | 61848.738 | 91.32 | | ^1A1 | 3 | 0.2932732 | 7.98037 | 64366.035 | 89.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2345423 | 6.38222 | 51476.076 | 96.36 | | ^3A1 | 2 | 0.2756678 | 7.50130 | 60502.091 | 97.12 | | ^3A1 | 3 | 0.2798639 | 7.61548 | 61423.016 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2208306 | 6.00911 | 48466.718 | 90.53 | | ^1B1 | 2 | 0.2986751 | 8.12736 | 65551.604 | 90.96 | | ^1B1 | 3 | 0.3046755 | 8.29064 | 66868.552 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2194201 | 5.97072 | 48157.141 | 96.56 | | ^3B1 | 2 | 0.2970599 | 8.08341 | 65197.109 | 96.71 | | ^3B1 | 3 | 0.3011613 | 8.19502 | 66097.262 | 96.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2208306 | 6.00911 | 48466.718 | 90.53 | | ^1B2 | 2 | 0.2986751 | 8.12736 | 65551.604 | 90.96 | | ^1B2 | 3 | 0.3046755 | 8.29064 | 66868.552 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2194201 | 5.97072 | 48157.141 | 96.56 | | ^3B2 | 2 | 0.2970599 | 8.08341 | 65197.109 | 96.71 | | ^3B2 | 3 | 0.3011613 | 8.19502 | 66097.262 | 96.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2818038 | 7.66827 | 61848.794 | 90.88 | | ^1A2 | 2 | 0.2831478 | 7.70484 | 62143.750 | 91.07 | | ^1A2 | 3 | 0.3633281 | 9.88666 | 79741.300 | 90.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2798766 | 7.61583 | 61425.815 | 96.96 | | ^3A2 | 2 | 0.2829699 | 7.70000 | 62104.706 | 96.85 | | ^3A2 | 3 | 0.3627887 | 9.87198 | 79622.906 | 96.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0614121660 2 ^1A1 -107.0164975845 3 ^1A1 -107.0050279374 1 ^3A1 -107.0637589106 2 ^3A1 -107.0226333613 3 ^3A1 -107.0184373187 1 ^1B1 -107.0774705546 2 ^1B1 -106.9996260841 3 ^1B1 -106.9936256297 1 ^3B1 -107.0788810907 2 ^3B1 -107.0012412850 3 ^3B1 -106.9971398859 1 ^1B2 -107.0774705546 2 ^1B2 -106.9996260841 3 ^1B2 -106.9936256297 1 ^3B2 -107.0788810907 2 ^3B2 -107.0012412850 3 ^3B2 -106.9971398859 1 ^1A2 -107.0164973308 2 ^1A2 -107.0151534121 3 ^1A2 -106.9349730729 1 ^3A2 -107.0184245625 2 ^3A2 -107.0153313089 3 ^3A2 -106.9355125146 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15678.240 1575.992 Date and time (Linux) : Wed Oct 9 17:19:53 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 21 minutes 20 seconds Total wall time used in DALTON: 26 minutes 16 seconds Date and time (Linux) : Wed Oct 9 17:19:53 2019 Host name : nazare078.cluster