************************************************************************ *************** 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 16:15:48 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.58701211 Isotope 1 5 : 0.00000000 0.00000000 -1.01298789 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0129878896 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.996736 0.000000 1.000000 0.000000 IC 4.996736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 101141.83 MHz ( 3.373728 cm-1) @ Nuclear repulsion energy : 28.125000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.21816954 0.55453164 1.84971843 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 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 -26.389175 -7.773590 -1.796923 -0.765023 -0.345017 -0.115372 Huckel EWMO eigenvalues for symmetry : 2 -0.820799 -0.219101 Huckel EWMO eigenvalues for symmetry : 3 -0.820799 -0.219101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:15:48 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.141224219 3.69D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.985264 @ MULPOP B 0.09; F -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.628753173 1.07D+00 -4.88D-01 5 1 1 0 Virial theorem: -V/T = 1.962385 @ MULPOP B -0.35; F 0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.663254269 2.62D-01 -3.45D-02 5 1 1 0 Virial theorem: -V/T = 1.976461 @ MULPOP B -0.46; F 0.46; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.667253504 7.63D-02 -4.00D-03 5 1 1 0 Virial theorem: -V/T = 1.973641 @ MULPOP B -0.43; F 0.43; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.667696801 1.54D-02 -4.43D-04 5 1 1 0 Virial theorem: -V/T = 1.974268 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 6 -123.667734284 2.72D-03 -3.75D-05 5 1 1 0 Virial theorem: -V/T = 1.974197 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 7 -123.667735614 4.55D-04 -1.33D-06 5 1 1 0 Virial theorem: -V/T = 1.974214 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 8 -123.667735640 5.52D-05 -2.58D-08 5 1 1 0 Virial theorem: -V/T = 1.974211 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 9 -123.667735640 6.35D-06 -3.63D-10 5 1 1 0 Virial theorem: -V/T = 1.974211 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 10 -123.667735640 7.29D-07 -3.18D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.667735640418 7.29D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.45466469 -7.64270883 -1.93419458 -0.99877081 -0.35866681 0.15344829 0.24203950 0.54421183 0.54484046 0.76701175 0.93427705 0.95810852 1.59757561 1.73925244 1.96968805 2.05005787 2.37399799 2.43497934 2.92047273 3.36754900 3.65090218 4.71664324 5.07201141 6.51723898 7.45544780 2 B1 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222 1.22462909 1.92960141 2.08583152 2.40420006 2.56063971 3.39346399 5.51553184 7.24191586 7.69721158 9.03080593 10.45392776 3 B2 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222 1.22462909 1.92960141 2.08583152 2.40420006 2.56063971 3.39346399 5.51553184 7.24191586 7.69721158 9.03080593 10.45392776 4 A2 0.54484046 1.73925244 2.05005787 2.92047273 7.45544780 9.05582600 E(LUMO) : 0.14037137 au (symmetry 2) - E(HOMO) : -0.35866681 au (symmetry 1) ------------------------------------------ gap : 0.49903818 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.380 0.076 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.667735640418 @ Nuclear repulsion: 28.125000000000 @ Electronic energy: -151.792735640418 @ Final gradient norm: 0.000000729044 Date and time (Linux) : Wed Oct 9 16:15:48 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0015 0.9930 -0.0713 0.0382 0.0053 0.0210 0.1002 2 B :s 0.0055 0.0030 0.4538 -0.4541 0.6931 -0.0157 0.0636 3 B :s 0.0009 0.0148 -0.0188 0.0096 -0.0476 -0.7100 -0.6612 4 B :s -0.0029 -0.0044 -0.1655 0.1931 0.3214 2.8654 3.3968 5 B :pz 0.0009 0.0589 0.5674 -0.6513 -0.6526 0.2534 0.2645 6 B :pz 0.0030 -0.0399 -0.2235 0.2515 0.1554 -0.6042 0.8915 7 B :pz -0.0003 -0.0199 -0.2005 0.2394 0.1201 0.9915 -1.1287 8 B :dxx -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292 9 B :dyy -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292 10 B :dzz 0.0000 0.0062 0.0360 -0.0344 -0.0215 -0.0998 -0.0669 11 B :dxx 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608 12 B :dyy 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608 13 B :dzz 0.0007 0.0007 0.0066 -0.0125 -0.0307 -0.4036 -0.6632 14 B :fxxz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543 15 B :fyyz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543 16 B :fzzz -0.0002 0.0028 0.0157 -0.0171 -0.0078 0.0619 -0.0524 17 F :s 0.9941 -0.0075 -0.0201 0.0130 -0.0009 -0.0114 -0.0054 18 F :s -0.0175 0.0075 0.8991 0.2784 -0.1484 -0.2038 0.0689 19 F :s 0.0084 -0.0064 -0.0176 0.0186 0.0099 0.0622 -0.0356 20 F :s -0.0061 0.0096 -0.2897 0.3428 -0.0293 -0.5691 -0.1714 21 F :pz -0.0038 -0.0322 -0.2746 1.0224 0.0834 -0.1359 -0.0572 22 F :pz 0.0023 0.0318 0.1104 -0.1352 -0.0367 -0.0283 0.1005 23 F :pz 0.0027 0.0083 0.1207 -0.1776 -0.0408 -0.1114 0.3060 27 F :dxx 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246 28 F :dyy 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246 29 F :dzz 0.0027 -0.0046 0.0027 0.0028 0.0021 0.0788 -0.0522 32 F :fzzz -0.0000 -0.0026 -0.0099 0.0113 0.0035 -0.0029 -0.0024 Orbital 8 9 10 11 12 13 14 1 B :s 0.0960 0.0000 -0.0945 -0.0677 -0.3553 -0.1730 -0.0000 2 B :s 0.6351 -0.0000 -0.9173 -0.4443 -1.9691 -0.5650 0.0000 3 B :s -0.9200 -0.0000 2.1450 -0.6728 0.2280 2.4466 0.0000 4 B :s 1.3421 -0.0000 -3.6012 1.3588 -0.9956 -1.1998 0.0000 5 B :pz 0.2630 -0.0000 0.0935 -0.9225 1.3659 -1.4996 0.0000 6 B :pz -2.3302 -0.0000 3.3550 2.4603 -4.5567 5.7488 0.0000 7 B :pz 0.5767 0.0000 -0.1915 1.0007 0.3203 -0.0401 -0.0000 8 B :dxx -0.0467 -0.0225 0.2436 -0.1178 0.1168 -0.0761 0.2135 9 B :dyy -0.0467 0.0225 0.2436 -0.1178 0.1168 -0.0761 -0.2135 10 B :dzz -0.1099 -0.0000 0.3523 0.0521 0.0141 0.6527 -0.0000 11 B :dxx -0.7011 0.5082 0.9841 -0.3881 0.7799 0.6795 -0.1780 12 B :dyy -0.7011 -0.5082 0.9841 -0.3881 0.7799 0.6795 0.1780 13 B :dzz 0.0078 -0.0000 2.3333 0.8084 0.1634 0.5369 0.0000 14 B :fxxz 0.1606 0.0227 -0.1581 -0.1922 0.3349 -0.5071 0.3588 15 B :fyyz 0.1606 -0.0227 -0.1581 -0.1922 0.3349 -0.5071 -0.3588 16 B :fzzz 0.2094 0.0000 -0.0816 -0.0630 0.3109 -0.5092 -0.0000 17 F :s 0.0278 -0.0000 -0.0211 -0.1148 0.0858 0.0064 0.0000 18 F :s 0.2284 -0.0000 -0.2779 -0.1632 0.5505 0.3407 0.0000 19 F :s -0.0676 -0.0000 -0.0619 0.2558 0.4670 0.3061 0.0000 20 F :s 0.3991 0.0000 -3.7291 -2.3815 -0.9870 -4.3367 -0.0000 21 F :pz -0.1354 0.0000 -0.2087 0.1119 0.0990 -0.6206 -0.0000 22 F :pz -0.3691 -0.0000 0.2456 0.9567 -0.5140 0.9649 0.0000 23 F :pz -0.0740 -0.0000 0.0532 -2.6943 0.3550 1.1144 0.0000 24 F :dxx -0.0089 0.0057 -0.0055 0.0421 0.0333 0.0227 0.0137 25 F :dyy -0.0089 -0.0057 -0.0055 0.0421 0.0333 0.0227 -0.0137 26 F :dzz -0.0061 0.0000 -0.0069 0.0124 0.0449 0.0376 -0.0000 27 F :dxx -0.0841 0.0093 -0.0109 0.1764 0.3141 0.3411 0.1385 28 F :dyy -0.0841 -0.0093 -0.0109 0.1764 0.3141 0.3411 -0.1385 29 F :dzz 0.0669 -0.0000 -0.0834 0.2007 0.4954 -0.0675 0.0000 30 F :fxxz 0.0163 -0.0020 0.0011 -0.0540 0.0207 -0.0296 0.0095 31 F :fyyz 0.0163 0.0020 0.0011 -0.0540 0.0207 -0.0296 -0.0095 32 F :fzzz 0.0076 -0.0000 -0.0050 -0.0558 0.0082 -0.0243 0.0000 Orbital 15 1 B :s -0.2751 2 B :s -0.1655 3 B :s 4.4389 4 B :s -3.0046 5 B :pz -0.0413 6 B :pz 5.5549 8 B :dxx 0.6521 9 B :dyy 0.6521 10 B :dzz 0.7246 11 B :dxx 1.0500 12 B :dyy 1.0500 13 B :dzz 2.4798 14 B :fxxz -0.2207 15 B :fyyz -0.2207 16 B :fzzz 0.0710 17 F :s 0.0986 18 F :s 0.5213 19 F :s 0.5946 20 F :s -12.0068 21 F :pz 0.1971 22 F :pz 0.5354 23 F :pz 1.3404 24 F :dxx 0.0364 25 F :dyy 0.0364 26 F :dzz 0.0483 27 F :dxx 0.4328 28 F :dyy 0.4328 29 F :dzz 0.5967 32 F :fzzz -0.0149 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000 2 B :px 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000 3 B :px 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000 4 B :dxz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000 5 B :dxz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000 6 B :fxxx -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040 7 B :fxyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121 8 B :fxzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000 9 F :px -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000 10 F :px 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000 11 F :px 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000 12 F :dxz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000 13 F :dxz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000 14 F :fxxx -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007 15 F :fxyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022 16 F :fxzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000 Orbital 8 9 10 11 1 B :px -0.6965 0.0897 -0.1945 2.6807 2 B :px 0.1745 4.7602 2.8502 -0.4107 3 B :px 0.0072 -0.6105 -0.3437 -0.7152 4 B :dxz 0.5692 0.5585 -0.7830 1.3847 5 B :dxz -1.2432 0.4650 -0.1298 0.7071 6 B :fxxx -0.0111 -0.7937 -0.3626 -0.0305 7 B :fxyy -0.0111 -0.7937 -0.3626 -0.0305 8 B :fxzz -0.7154 -0.0400 -1.1528 0.5498 9 F :px -0.3751 0.2065 0.1760 -1.7807 10 F :px 0.5340 -1.2783 1.1403 1.7343 11 F :px 1.7465 -0.7982 0.1240 -1.7818 12 F :dxz -0.0081 -0.0346 0.0182 -0.0082 13 F :dxz -0.3730 0.0425 0.2111 1.4804 14 F :fxxx -0.0244 0.0634 -0.0370 -0.1697 15 F :fxyy -0.0244 0.0634 -0.0370 -0.1697 16 F :fxzz -0.0305 0.0412 -0.0183 -0.1998 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000 2 B :py 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000 3 B :py 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000 4 B :dyz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000 5 B :dyz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000 6 B :fxxy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121 7 B :fyyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040 8 B :fyzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000 9 F :py -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000 10 F :py 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000 11 F :py 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000 12 F :dyz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000 13 F :dyz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000 14 F :fxxy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022 15 F :fyyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007 16 F :fyzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000 Orbital 8 9 10 11 1 B :py -0.6965 0.0897 -0.1945 2.6807 2 B :py 0.1745 4.7602 2.8502 -0.4107 3 B :py 0.0072 -0.6105 -0.3437 -0.7152 4 B :dyz 0.5692 0.5585 -0.7830 1.3847 5 B :dyz -1.2432 0.4650 -0.1298 0.7071 6 B :fxxy -0.0111 -0.7937 -0.3626 -0.0305 7 B :fyyy -0.0111 -0.7937 -0.3626 -0.0305 8 B :fyzz -0.7154 -0.0400 -1.1528 0.5498 9 F :py -0.3751 0.2065 0.1760 -1.7807 10 F :py 0.5340 -1.2783 1.1403 1.7343 11 F :py 1.7465 -0.7982 0.1240 -1.7818 12 F :dyz -0.0081 -0.0346 0.0182 -0.0082 13 F :dyz -0.3730 0.0425 0.2111 1.4804 14 F :fxxy -0.0244 0.0634 -0.0370 -0.1697 15 F :fyyy -0.0244 0.0634 -0.0370 -0.1697 16 F :fyzz -0.0305 0.0412 -0.0183 -0.1998 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0449 0.4269 1.0061 0.6508 0.3263 0.2311 2 B :dxy -1.0164 -0.3560 -0.5455 0.0301 -0.0935 0.0717 3 B :fxyz -0.0455 0.7177 -0.5413 0.8968 0.2229 0.3054 4 F :dxy -0.0114 0.0274 -0.0035 0.0136 -0.2638 1.1661 5 F :dxy -0.0187 0.2770 0.1512 -1.3330 -0.0926 -0.8822 6 F :fxyz 0.0040 0.0191 -0.0172 0.0038 1.0147 0.3068 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:15:48 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4547 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6427 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -123.9734153724527914 Iter. 1: Coupled cluster CC2 energy : -123.9733622431783999 Iter. 2: Coupled cluster CC2 energy : -123.9752249056926701 Iter. 3: Coupled cluster CC2 energy : -123.9754916330880263 Iter. 4: Coupled cluster CC2 energy : -123.9754330556819895 Iter. 5: Coupled cluster CC2 energy : -123.9754314629463181 Iter. 6: Coupled cluster CC2 energy : -123.9754339156827143 Iter. 7: Coupled cluster CC2 energy : -123.9754336983496472 Iter. 8: Coupled cluster CC2 energy : -123.9754336446569170 Iter. 9: Coupled cluster CC2 energy : -123.9754336507492383 CC2 energy converged to within 0.10D-07 is -123.975433650749 Final 2-norm of the CC vector function: 4.16005201D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6677356404 Total MP2 energy: -123.9734153725 Total CC2 energy: -123.9754336507 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3095803057 8.4241086415 2 0.3946313147 10.7384643260 3 0.6403196398 17.4239837352 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.665853345076201 @@ 1 2 -123.580802336033102 @@ 1 3 -123.335114010971523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4273 % Double Excitation Contribution : 2.5727 % ||T1||/||T2|| : 6.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.976835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076323 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.068062 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.045602 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.036003 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.039440 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.039440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0934 % Double Excitation Contribution : 1.9066 % ||T1||/||T2|| : 7.1727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.036736 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.086512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6224 % Double Excitation Contribution : 2.3776 % ||T1||/||T2|| : 6.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.975061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.039005 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.041378 | | 1 1 1 1 | 5 3 3 3 | 59 57 | 1768 | -0.036013 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.036935 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.036935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030839 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2814986354 7.6599675227 2 0.3371955743 9.1755583264 3 0.5689002600 15.4805635521 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.693935015340159 @@ 1 2 -123.638238076439620 @@ 1 3 -123.406533390745565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4827 % Double Excitation Contribution (+/-): 0.0987 % / 0.4186 % ||T1||/||T2|| : 13.8680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030816 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.028032 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018040 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6983 % Double Excitation Contribution (+/-): 0.0407 % / 0.2610 % ||T1||/||T2|| : 18.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026463 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.013623 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.014175 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.017422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5438 % Double Excitation Contribution (+/-): 0.0784 % / 0.3778 % ||T1||/||T2|| : 14.7723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.970979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.015716 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.031798 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.023244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013508 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2833732561 7.7109785454 2 0.4571092917 12.4385765610 3 0.7454915004 20.2858556429 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.692060394693613 @@ 2 2 -123.518324359098713 @@ 2 3 -123.229942150341074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution : 3.0411 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.975318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074364 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.079446 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.063625 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.038609 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.038609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5355 % Double Excitation Contribution : 2.4645 % ||T1||/||T2|| : 6.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.970566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056784 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.076505 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.034316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3268 % Double Excitation Contribution : 4.6732 % ||T1||/||T2|| : 4.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.702891 | | 2 1 | 2 2 | 17 | | -0.271754 | | 2 1 | 3 3 | 33 | | 0.603793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.052723 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064002 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048133 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.046269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043235 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005505604 5.4572583538 2 0.4000951638 10.8871432228 3 0.7321837537 19.9237334349 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.774883090304854 @@ 2 2 -123.575338486946706 @@ 2 3 -123.243249897022991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6896 % Double Excitation Contribution (+/-): 0.0533 % / 0.2571 % ||T1||/||T2|| : 17.9222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.887560 | | 2 1 | 2 3 | 32 | | -0.453156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016617 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021501 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.013655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199689 Printed all double excitations greater than 0.011142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5547 % Double Excitation Contribution (+/-): 0.0689 % / 0.3764 % ||T1||/||T2|| : 14.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.446447 | | 2 1 | 2 3 | 32 | | 0.884510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018190 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014859 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.013829 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.022796 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.022120 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.017856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.013346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.1458 % / 0.4594 % ||T1||/||T2|| : 12.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.284623 | | 2 1 | 3 3 | 33 | | -0.923160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.018726 | | 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.021830 | | 2 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.016952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015558 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2833732561 7.7109785454 2 0.4571092917 12.4385765610 3 0.7454915004 20.2858556429 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.692060394693627 @@ 3 2 -123.518324359098713 @@ 3 3 -123.229942150341088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution : 3.0411 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.975318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074364 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.079446 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.063625 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.038609 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.038609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5355 % Double Excitation Contribution : 2.4645 % ||T1||/||T2|| : 6.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.970566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056784 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.076505 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.034316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3268 % Double Excitation Contribution : 4.6732 % ||T1||/||T2|| : 4.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.702891 | | 3 1 | 2 2 | 17 | | -0.271754 | | 3 1 | 3 3 | 33 | | 0.603793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.046269 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064002 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048133 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.052723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043235 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005505604 5.4572583538 2 0.4000951638 10.8871432228 3 0.7321837537 19.9237334349 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.774883090304854 @@ 3 2 -123.575338486946706 @@ 3 3 -123.243249897023020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6896 % Double Excitation Contribution (+/-): 0.0533 % / 0.2571 % ||T1||/||T2|| : 17.9222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.887560 | | 3 1 | 2 3 | 32 | | -0.453156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016617 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021501 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.013655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199689 Printed all double excitations greater than 0.011142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5547 % Double Excitation Contribution (+/-): 0.0689 % / 0.3764 % ||T1||/||T2|| : 14.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.446447 | | 3 1 | 2 3 | 32 | | 0.884510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018190 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014859 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.013829 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.022796 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.022120 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.017856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.013346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.1458 % / 0.4594 % ||T1||/||T2|| : 12.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.284623 | | 3 1 | 3 3 | 33 | | -0.923160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.018726 | | 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.021830 | | 3 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.016952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6009189783 16.3518371962 2 0.7403367763 20.1455884652 3 0.7411933596 20.1688972820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.374514672498250 @@ 4 2 -123.235096874430923 @@ 4 3 -123.234240291146193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3341 % Double Excitation Contribution : 4.6659 % ||T1||/||T2|| : 4.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.975612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.130696 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.061152 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.061154 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.054677 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.059326 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.071665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0864 % Double Excitation Contribution : 3.9136 % ||T1||/||T2|| : 4.9550 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 | 34 | | 0.631778 | | 2 3 | 2 1 | 35 | | -0.266274 | | 3 2 | 1 1 | 19 | | -0.631910 | | 3 2 | 2 1 | 20 | | 0.266325 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.016808 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.016805 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | -0.019857 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | 0.015330 | | 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | -0.012000 | | 1 2 3 1 | 8 1 1 1 | 59 1 | 59 | 0.008004 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012000 | | 1 2 3 1 | 25 1 1 1 | 76 1 | 76 | 0.008004 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.019854 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | -0.015327 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.019856 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | 0.015329 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.011997 | | 3 1 1 2 | 1 4 1 1 | 1 49 | 3745 | -0.008003 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | -0.019852 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.015326 | | 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | -0.011997 | | 3 1 1 2 | 1 20 1 1 | 1 65 | 4993 | 0.008002 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.019509 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.014755 | | 4 1 1 1 | 2 16 3 2 | 14 43 | 8114 | 0.013329 | | 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | -0.021491 | | 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.012145 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039265 | | 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | -0.026879 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029084 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013747 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.011925 | | 4 1 1 1 | 6 19 1 2 | 6 46 | 8250 | -0.011293 | | 4 1 1 1 | 2 20 1 2 | 2 47 | 8294 | 0.008329 | | 4 1 1 1 | 4 23 3 3 | 16 77 | 9748 | -0.008375 | | 4 1 1 1 | 6 23 3 3 | 18 77 | 9750 | 0.009344 | | 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.012142 | | 4 1 1 1 | 3 24 2 3 | 9 78 | 9789 | -0.011563 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.039255 | | 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.025512 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.026971 | | 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.022654 | | 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | 0.015339 | | 4 1 1 1 | 4 25 2 3 | 10 79 | 9838 | 0.010107 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.039254 | | 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | 0.026873 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029078 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.012559 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.015735 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.008367 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.011703 | | 3 1 2 1 | 13 15 1 2 | 31 42 | 8083 | 0.008377 | | 3 1 2 1 | 15 15 1 2 | 33 42 | 8085 | -0.009346 | | 3 1 2 1 | 6 16 1 2 | 24 43 | 8124 | 0.011565 | | 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.025802 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | -0.017785 | | 3 1 2 1 | 7 17 1 2 | 25 44 | 8173 | -0.011314 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.039264 | | 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | -0.025517 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.026976 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.011200 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.015738 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.008837 | | 3 1 2 1 | 4 23 1 3 | 22 77 | 9754 | 0.008989 | | 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.012354 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.025750 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.014203 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.011703 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.022424 | | 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | -0.010512 | | 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.025797 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | 0.017782 | | 3 1 2 1 | 7 25 1 3 | 25 79 | 9853 | 0.011312 | | 3 1 2 1 | 2 27 1 3 | 20 81 | 9944 | -0.008327 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.011197 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.015735 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.008835 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.011706 | | 2 1 3 1 | 4 15 1 2 | 37 42 | 8089 | -0.008991 | | 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.012357 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.025756 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.014205 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | -0.011705 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.022429 | | 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | 0.010514 | | 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.022658 | | 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | -0.015342 | | 2 1 3 1 | 7 17 1 2 | 40 44 | 8188 | -0.010110 | | 2 1 3 1 | 2 19 1 2 | 35 46 | 8279 | 0.008953 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.012561 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.015738 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.008369 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.019505 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.014752 | | 2 1 3 1 | 14 23 1 3 | 47 77 | 9779 | -0.013327 | | 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | 0.021487 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013745 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | -0.011923 | | 2 1 3 1 | 6 26 1 3 | 39 80 | 9915 | 0.011291 | | 2 1 3 1 | 2 27 1 3 | 35 81 | 9959 | -0.008952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.007913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4623 % Double Excitation Contribution : 4.5377 % ||T1||/||T2|| : 4.5867 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 | 34 | | 0.634604 | | 2 3 | 2 1 | 35 | | -0.255959 | | 3 2 | 1 1 | 19 | | 0.634624 | | 3 2 | 2 1 | 20 | | -0.255965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.058070 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.045569 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.045567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042604 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5753039496 15.6548168114 2 0.7256287666 19.7453631625 3 0.7390475282 20.1105062400 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.400129701101335 @@ 4 2 -123.249804884123563 @@ 4 3 -123.236386122523371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6477 % Double Excitation Contribution (+/-): 0.0583 % / 0.2941 % ||T1||/||T2|| : 16.8170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.990754 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020769 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021498 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.019377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199647 Printed all double excitations greater than 0.011872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7547 % Double Excitation Contribution (+/-): 0.3450 % / 0.9004 % ||T1||/||T2|| : 8.9051 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 | 34 | | 0.623070 | | 2 3 | 2 1 | 35 | | -0.290059 | | 3 2 | 1 1 | 19 | | 0.623089 | | 3 2 | 2 1 | 20 | | -0.290065 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.008680 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.008673 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.006159 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006470 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.006416 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005462 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005845 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.010906 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.008615 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.010905 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.008615 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005845 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.006159 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006470 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.006416 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005462 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.008690 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009397 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.006347 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.007137 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.006315 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.006448 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.008982 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.010376 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.006015 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.005915 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.018427 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.012784 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.014165 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006762 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006987 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.005923 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008167 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.005737 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.004541 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (+) 9750 | 0.004876 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.004539 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.006016 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.005915 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.004975 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.005625 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.016100 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.011347 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012761 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.010871 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.007348 | | 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | -0.004902 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.018428 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.012783 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.014164 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.005584 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004777 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.007520 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (+) 8085 | 0.004875 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.004538 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.004975 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.005626 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.012626 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.009032 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.005646 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.016100 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.005585 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.011348 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.012516 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012763 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005651 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007133 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004891 | | 3 1 2 1 | 4 23 1 3 | 22 77 | (+) 9754 | 0.004825 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | 0.005410 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.006030 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.006355 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.009908 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.012039 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.009964 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.006761 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005727 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.007340 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.010783 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.004755 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.005103 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.012626 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.009032 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.005646 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005651 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007133 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004891 | | 2 1 3 1 | 4 15 1 2 | 37 42 | (+) 8089 | 0.004825 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | 0.005410 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.006030 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.006357 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.009909 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.012040 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.009963 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.006760 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005726 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.007341 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.010783 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.004755 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.005103 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010513 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.010872 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.007821 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.007348 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.005294 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | -0.004903 | | 2 1 3 1 | 2 19 1 2 | 35 46 | (-) 8279 | 0.004719 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004777 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.007520 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.004676 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.008690 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009397 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.006347 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.007136 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.006315 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.006448 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.008981 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.010375 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006763 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006987 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.005924 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008167 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.005738 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.004541 | | 2 1 3 1 | 2 27 1 3 | 35 81 | (-) 9959 | 0.004719 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.007821 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.012515 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.004676 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010512 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.005294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.004464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4855 % Double Excitation Contribution (+/-): 0.3845 % / 1.1301 % ||T1||/||T2|| : 8.0639 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 | 34 | | 0.639569 | | 2 3 | 2 1 | 35 | | -0.269623 | | 3 2 | 1 1 | 19 | | -0.639595 | | 3 2 | 2 1 | 20 | | 0.269627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.031131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024613 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -123.9754336507492383 Iter. 1: Coupled cluster CCSD energy : -123.9801882593900046 Iter. 2: Coupled cluster CCSD energy : -123.9858417662830306 Iter. 3: Coupled cluster CCSD energy : -123.9855321185067112 Iter. 4: Coupled cluster CCSD energy : -123.9854194807229533 Iter. 5: Coupled cluster CCSD energy : -123.9854356950520611 Iter. 6: Coupled cluster CCSD energy : -123.9854314334485821 Iter. 7: Coupled cluster CCSD energy : -123.9854321329727895 Iter. 8: Coupled cluster CCSD energy : -123.9854322874315358 Iter. 9: Coupled cluster CCSD energy : -123.9854322806331055 CCSD energy converged to within 0.10D-07 is -123.985432280633 Final 2-norm of the CC vector function: 2.13828699D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6677356404 Total RSTAR energy: -123.9754336507 Total CCSD energy: -123.9854322806 +--------------------------------------------+ ! 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: 13665 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 0.3089337847 8.4065159122 2 0.3902326625 10.6187709103 3 0.6166119264 16.7788640380 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.676498495887060 @@ 1 2 -123.595199618144363 @@ 1 3 -123.368820354223331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7603 % Double Excitation Contribution : 4.2397 % ||T1||/||T2|| : 4.7525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087709 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.091671 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.080168 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042890 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.048444 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.048444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9556 % Double Excitation Contribution : 4.0444 % ||T1||/||T2|| : 4.8709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.969317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059196 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123618 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.043435 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.049476 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.049476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3620 % Double Excitation Contribution : 54.6380 % ||T1||/||T2|| : 0.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.655172 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.339766 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.378128 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.339766 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.378128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.134703 Printed all double excitations greater than 0.147835 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2831138997 7.7039211009 2 0.3399176078 9.2496286253 3 0.5696508846 15.5009890876 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.702318380898390 @@ 1 2 -123.645514672842310 @@ 1 3 -123.415781395989370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1560 % Double Excitation Contribution (+/-): 0.1074 % / 0.7365 % ||T1||/||T2|| : 10.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041858 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037802 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023175 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4172 % Double Excitation Contribution (+/-): 0.0416 % / 0.5412 % ||T1||/||T2|| : 13.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038220 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.023842 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018479 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023883 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.018159 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.018159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.0841 % / 0.7821 % ||T1||/||T2|| : 10.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.971161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.019957 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.048074 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.035859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2807068318 7.6384214507 2 0.4540440197 12.3551662696 3 0.6801718041 18.5084162913 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.704725448823439 @@ 2 2 -123.531388260883517 @@ 2 3 -123.305260476489195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6226 % Double Excitation Contribution : 5.3774 % ||T1||/||T2|| : 4.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096969 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.111019 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.093760 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.046810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3626 % Double Excitation Contribution : 5.6374 % ||T1||/||T2|| : 4.0913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.954681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071088 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135711 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.063587 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.055420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9241 % Double Excitation Contribution : 76.0759 % ||T1||/||T2|| : 0.5608 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 | 46 | | 0.177734 | | 2 1 | 3 3 | 33 | | -0.444145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.589448 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.213503 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.522180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.097824 Printed all double excitations greater than 0.174443 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2032538109 5.5308175395 2 0.4001412270 10.8883966655 3 0.6787894280 18.4707999230 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.782178469772632 @@ 2 2 -123.585291053657699 @@ 2 3 -123.306642852630205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4523 % Double Excitation Contribution (+/-): 0.0557 % / 0.4920 % ||T1||/||T2|| : 13.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.888359 | | 2 1 | 2 3 | 32 | | -0.448964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025640 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.031860 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.0770 % / 0.8186 % ||T1||/||T2|| : 10.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.438930 | | 2 1 | 2 3 | 32 | | 0.885869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025437 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022195 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.019296 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.040297 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036699 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.030986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8890 % Double Excitation Contribution (+/-): 0.3232 % / 76.7877 % ||T1||/||T2|| : 0.5448 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 | 46 | | -0.401888 | | 2 1 | 3 3 | 33 | | 0.191940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.648255 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.194098 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.498570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.095685 Printed all double excitations greater than 0.175626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2807068318 7.6384214507 2 0.4540440197 12.3551662696 3 0.6801718041 18.5084162913 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.704725448823453 @@ 3 2 -123.531388260883503 @@ 3 3 -123.305260476489181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6226 % Double Excitation Contribution : 5.3774 % ||T1||/||T2|| : 4.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096969 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.111019 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.093760 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.046810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3626 % Double Excitation Contribution : 5.6374 % ||T1||/||T2|| : 4.0913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.954681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071088 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135711 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.063587 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.055420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9241 % Double Excitation Contribution : 76.0759 % ||T1||/||T2|| : 0.5608 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 | 52 | | 0.177734 | | 3 1 | 3 3 | 33 | | -0.444145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.589448 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.213503 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.522180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.097824 Printed all double excitations greater than 0.174443 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2032538109 5.5308175395 2 0.4001412270 10.8883966655 3 0.6787894280 18.4707999230 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.782178469772617 @@ 3 2 -123.585291053657699 @@ 3 3 -123.306642852630191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4523 % Double Excitation Contribution (+/-): 0.0557 % / 0.4920 % ||T1||/||T2|| : 13.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.888359 | | 3 1 | 2 3 | 32 | | -0.448964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025640 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.031860 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.0770 % / 0.8186 % ||T1||/||T2|| : 10.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.438930 | | 3 1 | 2 3 | 32 | | 0.885869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025437 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022195 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.019296 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.040297 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036699 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.030986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8890 % Double Excitation Contribution (+/-): 0.3232 % / 76.7877 % ||T1||/||T2|| : 0.5448 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 | 52 | | -0.401888 | | 3 1 | 3 3 | 33 | | 0.191940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.648255 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.194098 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.498570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.095685 Printed all double excitations greater than 0.175626 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.5437078498 14.7950431979 2 0.6642519778 18.0752157789 3 0.7257347962 19.7482483751 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.441724430867936 @@ 4 2 -123.321180302878446 @@ 4 3 -123.259697484391154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2306 % Double Excitation Contribution : 50.7694 % ||T1||/||T2|| : 0.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.693049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.490222 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.333742 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.333742 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.167135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.140329 Printed all double excitations greater than 0.142505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4297 % Double Excitation Contribution : 47.5703 % ||T1||/||T2|| : 1.0498 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 | 34 | | -0.173979 | | 3 2 | 1 1 | 19 | | -0.173979 | | 4 1 | 1 3 | 13 | | 0.674423 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.522845 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.271655 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.271655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.144817 Printed all double excitations greater than 0.137942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1157 % Double Excitation Contribution : 57.8843 % ||T1||/||T2|| : 0.8530 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 | 34 | | 0.434064 | | 2 3 | 2 1 | 35 | | -0.133503 | | 3 2 | 1 1 | 19 | | -0.434064 | | 3 2 | 2 1 | 20 | | 0.133503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.518652 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.518652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.129793 Printed all double excitations greater than 0.152163 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.5746067962 15.6358463016 2 0.5800706386 15.7845250157 3 0.7178125175 19.5326722031 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.410825484412953 @@ 4 2 -123.405361642037263 @@ 4 3 -123.267619763180363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.0719 % / 0.8212 % ||T1||/||T2|| : 10.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.989029 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.023505 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.023505 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036317 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038313 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.035287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6309 % Double Excitation Contribution (+/-): 0.3459 % / 87.0231 % ||T1||/||T2|| : 0.3802 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 | 34 | | -0.226432 | | 2 3 | 2 1 | 35 | | 0.105269 | | 3 2 | 1 1 | 19 | | 0.226432 | | 3 2 | 2 1 | 20 | | -0.105269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.675733 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.429032 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.429032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.071080 Printed all double excitations greater than 0.186943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3427 % Double Excitation Contribution (+/-): 0.3480 % / 7.3093 % ||T1||/||T2|| : 3.4727 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 | 34 | | 0.612174 | | 2 3 | 2 1 | 35 | | -0.264313 | | 3 2 | 1 1 | 19 | | 0.612174 | | 3 2 | 2 1 | 20 | | -0.264313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.173024 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.173025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192190 Printed all double excitations greater than 0.055344 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -123.9854322806331055 Iter. 1: Coupled cluster CC3 energy : -123.9935822788632009 Iter. 2: Coupled cluster CC3 energy : -123.9936269711228221 Iter. 3: Coupled cluster CC3 energy : -123.9938894653730017 Iter. 4: Coupled cluster CC3 energy : -123.9939272383555249 Iter. 5: Coupled cluster CC3 energy : -123.9939191352739130 Iter. 6: Coupled cluster CC3 energy : -123.9939196502395191 Iter. 7: Coupled cluster CC3 energy : -123.9939197398616813 Iter. 8: Coupled cluster CC3 energy : -123.9939196786094300 Iter. 9: Coupled cluster CC3 energy : -123.9939196816604010 CC3 energy converged to within 0.10D-07 is -123.993919681660 Final 2-norm of the CC vector function: 3.03207220D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6677356404 Total RSTAR energy: -123.9854322806 Total CC3 energy: -123.9939196817 +--------------------------------------------+ ! 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: 13665 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= 0.616612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3065004600 8.3403017788 2 0.3887695935 10.5789587770 3 0.5855354068 15.9332289238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.687419221616594 @@ 1 2 -123.605150088191280 @@ 1 3 -123.408384274831647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0383 % Double Excitation Contribution : 4.9617 % ||T1||/||T2|| : 4.3766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098780 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096264 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083945 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046850 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.055585 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.055585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5335 % Double Excitation Contribution : 4.4665 % ||T1||/||T2|| : 4.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.967734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061899 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.127253 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044490 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.053247 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.053247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6756 % Double Excitation Contribution : 82.3244 % ||T1||/||T2|| : 0.4634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.388708 | | 1 1 | 5 3 | 59 | | 0.090267 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.418735 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.465600 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.418735 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.465600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.084085 Printed all double excitations greater than 0.181466 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= 0.585535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306551 8.341685 2 0.388794 10.579610 3 0.585860 15.942061 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= 0.585860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306551 8.341676 2 0.388793 10.579606 3 0.585857 15.941983 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.408062579988112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0465 % Double Excitation Contribution : 4.9535 % ||T1||/||T2|| : 4.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098628 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096203 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083926 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046808 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.055518 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.055518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5372 % Double Excitation Contribution : 4.4628 % ||T1||/||T2|| : 4.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.967746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061867 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.127207 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044487 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.053234 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.053234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7932 % Double Excitation Contribution : 82.2068 % ||T1||/||T2|| : 0.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.390110 | | 1 1 | 5 3 | 59 | | 0.090481 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.418281 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.465419 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.418281 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.465419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.084364 Printed all double excitations greater than 0.181336 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= 0.388793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306838 8.349484 2 0.388943 10.583673 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= 0.388943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306838 8.349480 2 0.388943 10.583671 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.604976913604432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0993 % Double Excitation Contribution : 4.9007 % ||T1||/||T2|| : 4.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097730 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095812 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083658 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046547 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.055068 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.055068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5642 % Double Excitation Contribution : 4.4358 % ||T1||/||T2|| : 4.6415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.967843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061628 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.126926 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044428 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.053060 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.053060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042123 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306948 8.352483 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306948 8.352480 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 -123.686971674778931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1182 % Double Excitation Contribution : 4.8818 % ||T1||/||T2|| : 4.4141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097401 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095668 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083580 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046449 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.054903 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.054903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044189 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.569651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811723313 7.6510883372 2 0.3400404656 9.2529717555 3 0.5686451066 15.4736204756 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.712747350325117 @@ 1 2 -123.653879216091951 @@ 1 3 -123.425274575030727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0208 % Double Excitation Contribution (+/-): 0.1285 % / 0.8507 % ||T1||/||T2|| : 10.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044535 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039670 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026460 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.0497 % / 0.6101 % ||T1||/||T2|| : 12.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040818 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.024419 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019422 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023772 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019978 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.019978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9834 % Double Excitation Contribution (+/-): 0.0988 % / 0.9178 % ||T1||/||T2|| : 9.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.971583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022839 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.052147 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.037001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020165 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= 0.568645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281173 7.651108 2 0.340041 9.252974 3 0.568645 15.473631 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.425274184082255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0208 % Double Excitation Contribution (+/-): 0.1285 % / 0.8507 % ||T1||/||T2|| : 10.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044535 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039670 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026460 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.0497 % / 0.6101 % ||T1||/||T2|| : 12.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040819 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.024419 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019422 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023772 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019977 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.019977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9834 % Double Excitation Contribution (+/-): 0.0988 % / 0.9178 % ||T1||/||T2|| : 9.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.971583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022839 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.052147 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.037001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020165 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= 0.340041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281468 7.659123 2 0.340123 9.255228 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.653796302142098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0305 % Double Excitation Contribution (+/-): 0.1272 % / 0.8423 % ||T1||/||T2|| : 10.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044281 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039526 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026239 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3455 % Double Excitation Contribution (+/-): 0.0491 % / 0.6054 % ||T1||/||T2|| : 12.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040601 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.024382 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019355 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023776 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019874 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.019874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016180 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281536 7.660972 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.712384129336300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0324 % Double Excitation Contribution (+/-): 0.1269 % / 0.8407 % ||T1||/||T2|| : 10.1166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044234 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039500 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026200 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019674 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.680172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2789915125 7.5917452388 2 0.4522595123 12.3066073520 3 0.6411671346 17.4470452420 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.714928169128427 @@ 2 2 -123.541660169353278 @@ 2 3 -123.352752547076733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9480 % Double Excitation Contribution : 6.0520 % ||T1||/||T2|| : 3.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108176 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115637 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3247 % Double Excitation Contribution : 6.6753 % ||T1||/||T2|| : 3.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.949750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084247 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150220 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.072466 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.057963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7534 % Double Excitation Contribution : 88.2466 % ||T1||/||T2|| : 0.3650 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 | 46 | | 0.146137 | | 2 1 | 1 3 | 31 | | 0.074750 | | 2 1 | 3 3 | 33 | | -0.297355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.672787 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.571622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.068567 Printed all double excitations greater than 0.187879 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= 0.641167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279041 7.593085 2 0.452316 12.308134 3 0.641732 17.462411 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= 0.641732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279040 7.593068 2 0.452315 12.308114 3 0.641724 17.462193 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.352195871633072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9576 % Double Excitation Contribution : 6.0424 % ||T1||/||T2|| : 3.9433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107990 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115569 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3393 % Double Excitation Contribution : 6.6607 % ||T1||/||T2|| : 3.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.949826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083991 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150011 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.072411 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.057941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8517 % Double Excitation Contribution : 88.1483 % ||T1||/||T2|| : 0.3667 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 | 46 | | 0.146446 | | 2 1 | 1 3 | 31 | | 0.074718 | | 2 1 | 3 3 | 33 | | -0.298824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.671825 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.571579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.068853 Printed all double excitations greater than 0.187775 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= 0.452315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279261 7.599083 2 0.452566 12.314945 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= 0.452566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279261 7.599076 2 0.452566 12.314937 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.541354046881523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0020 % Double Excitation Contribution : 5.9980 % ||T1||/||T2|| : 3.9588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107181 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115263 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4079 % Double Excitation Contribution : 6.5921 % ||T1||/||T2|| : 3.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.950178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.082855 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.149067 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.071947 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.057834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051350 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279444 7.604045 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279443 7.604040 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 -123.714476334194487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0366 % Double Excitation Contribution : 5.9634 % ||T1||/||T2|| : 3.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106546 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115038 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193945 Printed all double excitations greater than 0.048840 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.678789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030084657 5.5241413592 2 0.3993196873 10.8660414324 3 0.6364094004 17.3175807096 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.790911215917646 @@ 2 2 -123.594599994407204 @@ 2 3 -123.357510281241005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.0638 % / 0.5582 % ||T1||/||T2|| : 12.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.889416 | | 2 1 | 2 3 | 32 | | -0.446038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028631 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033094 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9766 % Double Excitation Contribution (+/-): 0.0918 % / 0.9316 % ||T1||/||T2|| : 9.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.436955 | | 2 1 | 2 3 | 32 | | 0.886138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026602 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022636 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022328 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044588 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037992 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8901 % Double Excitation Contribution (+/-): 0.3662 % / 87.7437 % ||T1||/||T2|| : 0.3674 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 | 46 | | -0.301891 | | 2 1 | 1 3 | 31 | | 0.078890 | | 2 1 | 2 3 | 32 | | -0.079625 | | 2 1 | 3 3 | 33 | | 0.097853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.726927 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191334 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.527080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.068964 Printed all double excitations greater than 0.187734 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= 0.636409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203034 5.524841 2 0.399357 10.867066 3 0.637073 17.335626 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= 0.637073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203034 5.524831 2 0.399357 10.867059 3 0.637063 17.335375 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.356856337296705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.0638 % / 0.5578 % ||T1||/||T2|| : 12.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.889407 | | 2 1 | 2 3 | 32 | | -0.446060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028581 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033092 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9781 % Double Excitation Contribution (+/-): 0.0916 % / 0.9303 % ||T1||/||T2|| : 9.8416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.436944 | | 2 1 | 2 3 | 32 | | 0.886152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026583 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022635 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022294 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044540 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037982 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9907 % Double Excitation Contribution (+/-): 0.3654 % / 87.6439 % ||T1||/||T2|| : 0.3691 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 | 46 | | -0.303078 | | 2 1 | 1 3 | 31 | | 0.079098 | | 2 1 | 2 3 | 32 | | -0.079739 | | 2 1 | 3 3 | 33 | | 0.098671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.725918 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191545 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.527309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.069255 Printed all double excitations greater than 0.187627 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= 0.399357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203229 5.530146 2 0.399559 10.872543 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= 0.399559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203229 5.530143 2 0.399559 10.872541 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.594361128413468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.0633 % / 0.5528 % ||T1||/||T2|| : 12.7015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.889384 | | 2 1 | 2 3 | 32 | | -0.446177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028353 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032961 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.0906 % / 0.9218 % ||T1||/||T2|| : 9.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.436939 | | 2 1 | 2 3 | 32 | | 0.886212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026435 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022560 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022072 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044278 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037891 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.032343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203366 5.533867 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203366 5.533865 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.790553865981579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0629 % / 0.5494 % ||T1||/||T2|| : 12.7397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.889392 | | 2 1 | 2 3 | 32 | | -0.446209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032879 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015651 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.680172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2789915125 7.5917452388 2 0.4522595123 12.3066073520 3 0.6411671346 17.4470452420 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.714928169128427 @@ 3 2 -123.541660169353250 @@ 3 3 -123.352752547076747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9480 % Double Excitation Contribution : 6.0520 % ||T1||/||T2|| : 3.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108176 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115637 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3247 % Double Excitation Contribution : 6.6753 % ||T1||/||T2|| : 3.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.949750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084247 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150220 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.072466 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.057963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7534 % Double Excitation Contribution : 88.2466 % ||T1||/||T2|| : 0.3650 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 | 52 | | 0.146137 | | 3 1 | 1 3 | 31 | | 0.074750 | | 3 1 | 3 3 | 33 | | -0.297355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.672787 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.571622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.068567 Printed all double excitations greater than 0.187879 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= 0.641167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279041 7.593085 2 0.452316 12.308134 3 0.641732 17.462411 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= 0.641732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279040 7.593068 2 0.452315 12.308114 3 0.641724 17.462193 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.352195871633086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9576 % Double Excitation Contribution : 6.0424 % ||T1||/||T2|| : 3.9433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107990 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115569 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3393 % Double Excitation Contribution : 6.6607 % ||T1||/||T2|| : 3.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.949826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083991 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150011 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.072411 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.057941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8517 % Double Excitation Contribution : 88.1483 % ||T1||/||T2|| : 0.3667 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 | 52 | | 0.146446 | | 3 1 | 1 3 | 31 | | 0.074718 | | 3 1 | 3 3 | 33 | | -0.298824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.671825 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.571579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.068853 Printed all double excitations greater than 0.187775 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= 0.452315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279261 7.599083 2 0.452566 12.314945 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= 0.452566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279261 7.599076 2 0.452566 12.314937 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.541354046881480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0020 % Double Excitation Contribution : 5.9980 % ||T1||/||T2|| : 3.9588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107181 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115263 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4079 % Double Excitation Contribution : 6.5921 % ||T1||/||T2|| : 3.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.950178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.082855 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.149067 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.071947 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.057834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051350 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279444 7.604045 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279443 7.604040 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 -123.714476334194487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0366 % Double Excitation Contribution : 5.9634 % ||T1||/||T2|| : 3.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106546 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115038 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193945 Printed all double excitations greater than 0.048840 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.678789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030084657 5.5241413592 2 0.3993196873 10.8660414324 3 0.6364094004 17.3175807096 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.790911215917660 @@ 3 2 -123.594599994407176 @@ 3 3 -123.357510281241019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.0638 % / 0.5582 % ||T1||/||T2|| : 12.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.889416 | | 3 1 | 2 3 | 32 | | -0.446038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028631 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033094 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9766 % Double Excitation Contribution (+/-): 0.0918 % / 0.9316 % ||T1||/||T2|| : 9.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.436955 | | 3 1 | 2 3 | 32 | | 0.886138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026602 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022636 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022328 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044588 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037992 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8901 % Double Excitation Contribution (+/-): 0.3662 % / 87.7437 % ||T1||/||T2|| : 0.3674 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 | 52 | | -0.301891 | | 3 1 | 1 3 | 31 | | 0.078890 | | 3 1 | 2 3 | 32 | | -0.079625 | | 3 1 | 3 3 | 33 | | 0.097853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.726927 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191334 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.527080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.068964 Printed all double excitations greater than 0.187734 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= 0.636409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203034 5.524841 2 0.399357 10.867066 3 0.637073 17.335626 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= 0.637073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203034 5.524831 2 0.399357 10.867059 3 0.637063 17.335375 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.356856337296705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.0638 % / 0.5578 % ||T1||/||T2|| : 12.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.889407 | | 3 1 | 2 3 | 32 | | -0.446060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028581 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033092 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9781 % Double Excitation Contribution (+/-): 0.0916 % / 0.9303 % ||T1||/||T2|| : 9.8416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.436944 | | 3 1 | 2 3 | 32 | | 0.886152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026583 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022635 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022294 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044540 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037982 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9907 % Double Excitation Contribution (+/-): 0.3654 % / 87.6439 % ||T1||/||T2|| : 0.3691 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 | 52 | | -0.303078 | | 3 1 | 1 3 | 31 | | 0.079098 | | 3 1 | 2 3 | 32 | | -0.079739 | | 3 1 | 3 3 | 33 | | 0.098671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.725918 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191545 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.527309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.069255 Printed all double excitations greater than 0.187627 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= 0.399357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203229 5.530146 2 0.399559 10.872543 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= 0.399559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203229 5.530143 2 0.399559 10.872541 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.594361128413439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.0633 % / 0.5528 % ||T1||/||T2|| : 12.7015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.889384 | | 3 1 | 2 3 | 32 | | -0.446177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028353 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032961 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.0906 % / 0.9218 % ||T1||/||T2|| : 9.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.436939 | | 3 1 | 2 3 | 32 | | 0.886212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026435 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022560 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022072 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044278 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037891 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.032343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203366 5.533867 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203366 5.533865 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.790553865981579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0629 % / 0.5494 % ||T1||/||T2|| : 12.7397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.889392 | | 3 1 | 2 3 | 32 | | -0.446209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032879 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015651 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.725735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202252277 14.1560485478 2 0.6473774259 17.6160358658 3 0.6991775485 19.0255889032 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.473694453919180 @@ 4 2 -123.346542255733340 @@ 4 3 -123.294742133159161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0860 % Double Excitation Contribution : 65.9140 % ||T1||/||T2|| : 0.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.572930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.575245 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.375882 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.375882 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.116766 Printed all double excitations greater than 0.162375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6665 % Double Excitation Contribution : 38.3335 % ||T1||/||T2|| : 1.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.762257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.476414 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.213648 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.213648 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.129495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.157056 Printed all double excitations greater than 0.123828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8063 % Double Excitation Contribution : 90.1937 % ||T1||/||T2|| : 0.3297 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 | 34 | | 0.217787 | | 3 2 | 1 1 | 19 | | -0.217787 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.656201 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.656201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.062630 Printed all double excitations greater than 0.189941 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= 0.699178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520441 14.161928 2 0.647518 17.619864 3 0.699426 19.032349 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= 0.699426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520439 14.161874 2 0.647517 17.619830 3 0.699424 19.032288 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.294495941021111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1942 % Double Excitation Contribution : 65.8058 % ||T1||/||T2|| : 0.7208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.573889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.574535 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.375689 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.375689 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.116952 Printed all double excitations greater than 0.162242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.5966 % Double Excitation Contribution : 38.4034 % ||T1||/||T2|| : 1.2665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.761718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.476724 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.214250 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.214250 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.129454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.156967 Printed all double excitations greater than 0.123941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9004 % Double Excitation Contribution : 90.0996 % ||T1||/||T2|| : 0.3315 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 | 34 | | 0.218796 | | 3 2 | 1 1 | 19 | | -0.218796 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.655841 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.655841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.062930 Printed all double excitations greater than 0.189842 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= 0.647517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520849 14.173013 2 0.647781 17.627024 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= 0.647781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520847 14.172958 2 0.647780 17.626989 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.346139727993943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4023 % Double Excitation Contribution : 65.5977 % ||T1||/||T2|| : 0.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.575719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.573170 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.375315 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.375315 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.117307 Printed all double excitations greater than 0.161985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4740 % Double Excitation Contribution : 38.5260 % ||T1||/||T2|| : 1.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.760712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.477179 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.215421 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.215421 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.129359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.156811 Printed all double excitations greater than 0.124139 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521783 14.198436 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521776 14.198258 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.472143286723721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8921 % Double Excitation Contribution : 65.1079 % ||T1||/||T2|| : 0.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.579957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.570061 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.374368 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.374368 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.118139 Printed all double excitations greater than 0.161379 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.717813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5404639145 14.7067712279 2 0.5736960054 15.6110624237 3 0.7027275542 19.1221894728 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.453455767202158 @@ 4 2 -123.420223676221909 @@ 4 3 -123.291192127441008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2161 % Double Excitation Contribution (+/-): 0.4211 % / 91.3628 % ||T1||/||T2|| : 0.2992 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 | 34 | | -0.182360 | | 2 3 | 2 1 | 35 | | 0.085011 | | 3 2 | 1 1 | 19 | | 0.182360 | | 3 2 | 2 1 | 20 | | -0.085011 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.699047 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433851 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.057327 Printed all double excitations greater than 0.191608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9457 % Double Excitation Contribution (+/-): 0.0852 % / 0.9692 % ||T1||/||T2|| : 9.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.028554 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028554 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039652 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.039670 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.036457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8260 % Double Excitation Contribution (+/-): 0.4548 % / 36.7192 % ||T1||/||T2|| : 1.3000 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 | 34 | | 0.523954 | | 2 3 | 2 1 | 35 | | -0.171555 | | 3 2 | 1 1 | 19 | | 0.523954 | | 3 2 | 2 1 | 20 | | -0.171555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.413875 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.413875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.158526 Printed all double excitations greater than 0.121941 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= 0.702728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540645 14.711687 2 0.573703 15.611251 3 0.702838 19.125194 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= 0.702838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540643 14.711653 2 0.573703 15.611250 3 0.702838 19.125187 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.291081969260190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2235 % Double Excitation Contribution (+/-): 0.4205 % / 91.3560 % ||T1||/||T2|| : 0.2993 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 | 34 | | -0.182443 | | 2 3 | 2 1 | 35 | | 0.085049 | | 3 2 | 1 1 | 19 | | 0.182443 | | 3 2 | 2 1 | 20 | | -0.085049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.698900 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433926 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.057353 Printed all double excitations greater than 0.191600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9460 % Double Excitation Contribution (+/-): 0.0852 % / 0.9688 % ||T1||/||T2|| : 9.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.028530 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028530 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039650 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.039667 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.036456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0450 % Double Excitation Contribution (+/-): 0.4544 % / 36.5007 % ||T1||/||T2|| : 1.3061 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 | 34 | | 0.524784 | | 2 3 | 2 1 | 35 | | -0.172139 | | 3 2 | 1 1 | 19 | | 0.524784 | | 3 2 | 2 1 | 20 | | -0.172139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.412594 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.412595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.158802 Printed all double excitations greater than 0.121581 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= 0.573703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542140 14.752366 2 0.573813 15.614236 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= 0.573813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542138 14.752336 2 0.573813 15.614235 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.420107074910874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3186 % Double Excitation Contribution (+/-): 0.4169 % / 91.2645 % ||T1||/||T2|| : 0.3012 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 | 34 | | -0.183454 | | 2 3 | 2 1 | 35 | | 0.085656 | | 3 2 | 1 1 | 19 | | 0.183454 | | 3 2 | 2 1 | 20 | | -0.085656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.697553 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434415 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.057684 Printed all double excitations greater than 0.191501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9518 % Double Excitation Contribution (+/-): 0.0846 % / 0.9637 % ||T1||/||T2|| : 9.7158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.028442 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028442 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039494 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.039605 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.036412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542479 14.761604 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542476 14.761511 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.451444112974897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3350 % Double Excitation Contribution (+/-): 0.4160 % / 91.2490 % ||T1||/||T2|| : 0.3015 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 | 34 | | -0.183634 | | 2 3 | 2 1 | 35 | | 0.085748 | | 3 2 | 1 1 | 19 | | 0.183634 | | 3 2 | 2 1 | 20 | | -0.085748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.697326 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434511 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.057741 Printed all double excitations greater than 0.191484 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.6677356404 Total MP2 energy: -123.9734153725 Total CC2 energy: -123.9754336507 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3095803 | 8.42411 | 67945.023 | 97.43 | | ^1A1 | 2 | 0.3946313 | 10.73846 | 86611.562 | 98.09 | | ^1A1 | 3 | 0.6403196 | 17.42398 | 140533.916 | 97.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2814986 | 7.65997 | 61781.809 | 99.48 | | ^3A1 | 2 | 0.3371956 | 9.17556 | 74005.874 | 99.70 | | ^3A1 | 3 | 0.5689003 | 15.48056 | 124859.174 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2833733 | 7.71098 | 62193.240 | 96.96 | | ^1B1 | 2 | 0.4571093 | 12.43858 | 100323.892 | 97.54 | | ^1B1 | 3 | 0.7454915 | 20.28586 | 163616.471 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2005506 | 5.45726 | 44015.760 | 99.69 | | ^3B1 | 2 | 0.4000952 | 10.88714 | 87810.738 | 99.55 | | ^3B1 | 3 | 0.7321838 | 19.92373 | 160695.758 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2833733 | 7.71098 | 62193.240 | 96.96 | | ^1B2 | 2 | 0.4571093 | 12.43858 | 100323.892 | 97.54 | | ^1B2 | 3 | 0.7454915 | 20.28586 | 163616.471 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2005506 | 5.45726 | 44015.760 | 99.69 | | ^3B2 | 2 | 0.4000952 | 10.88714 | 87810.738 | 99.55 | | ^3B2 | 3 | 0.7321838 | 19.92373 | 160695.758 | 99.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6009190 | 16.35184 | 131886.470 | 95.33 | | ^1A2 | 2 | 0.7403368 | 20.14559 | 162485.140 | 96.09 | | ^1A2 | 3 | 0.7411934 | 20.16890 | 162673.138 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5753039 | 15.65482 | 126264.621 | 99.65 | | ^3A2 | 2 | 0.7256288 | 19.74536 | 159257.105 | 98.75 | | ^3A2 | 3 | 0.7390475 | 20.11051 | 162202.182 | 98.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6658533451 2 ^1A1 -123.5808023360 3 ^1A1 -123.3351140110 1 ^3A1 -123.6939350153 2 ^3A1 -123.6382380764 3 ^3A1 -123.4065333907 1 ^1B1 -123.6920603947 2 ^1B1 -123.5183243591 3 ^1B1 -123.2299421503 1 ^3B1 -123.7748830903 2 ^3B1 -123.5753384869 3 ^3B1 -123.2432498970 1 ^1B2 -123.6920603947 2 ^1B2 -123.5183243591 3 ^1B2 -123.2299421503 1 ^3B2 -123.7748830903 2 ^3B2 -123.5753384869 3 ^3B2 -123.2432498970 1 ^1A2 -123.3745146725 2 ^1A2 -123.2350968744 3 ^1A2 -123.2342402911 1 ^3A2 -123.4001297011 2 ^3A2 -123.2498048841 3 ^3A2 -123.2363861225 Total SCF energy: -123.6677356404 Total RSTAR energy: -123.9754336507 Total CCSD energy: -123.9854322806 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3089338 | 8.40652 | 67803.128 | 95.76 | | ^1A1 | 2 | 0.3902327 | 10.61877 | 85646.169 | 95.96 | | ^1A1 | 3 | 0.6166119 | 16.77886 | 135330.674 | 45.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2831139 | 7.70392 | 62136.318 | 99.16 | | ^3A1 | 2 | 0.3399176 | 9.24963 | 74603.291 | 99.42 | | ^3A1 | 3 | 0.5696509 | 15.50099 | 125023.917 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2807068 | 7.63842 | 61608.028 | 94.62 | | ^1B1 | 2 | 0.4540440 | 12.35517 | 99651.143 | 94.36 | | ^1B1 | 3 | 0.6801718 | 18.50842 | 149280.455 | 23.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2032538 | 5.53082 | 44609.055 | 99.45 | | ^3B1 | 2 | 0.4001412 | 10.88840 | 87820.847 | 99.10 | | ^3B1 | 3 | 0.6787894 | 18.47080 | 148977.058 | 22.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2807068 | 7.63842 | 61608.028 | 94.62 | | ^1B2 | 2 | 0.4540440 | 12.35517 | 99651.143 | 94.36 | | ^1B2 | 3 | 0.6801718 | 18.50842 | 149280.455 | 23.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2032538 | 5.53082 | 44609.055 | 99.45 | | ^3B2 | 2 | 0.4001412 | 10.88840 | 87820.847 | 99.10 | | ^3B2 | 3 | 0.6787894 | 18.47080 | 148977.058 | 22.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5437078 | 14.79504 | 119330.079 | 49.23 | | ^1A2 | 2 | 0.6642520 | 18.07522 | 145786.457 | 52.43 | | ^1A2 | 3 | 0.7257348 | 19.74825 | 159280.375 | 42.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5746068 | 15.63585 | 126111.614 | 99.11 | | ^3A2 | 2 | 0.5800706 | 15.78453 | 127310.788 | 12.63 | | ^3A2 | 3 | 0.7178125 | 19.53267 | 157541.636 | 92.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6764984959 2 ^1A1 -123.5951996181 3 ^1A1 -123.3688203542 1 ^3A1 -123.7023183809 2 ^3A1 -123.6455146728 3 ^3A1 -123.4157813960 1 ^1B1 -123.7047254488 2 ^1B1 -123.5313882609 3 ^1B1 -123.3052604765 1 ^3B1 -123.7821784698 2 ^3B1 -123.5852910537 3 ^3B1 -123.3066428526 1 ^1B2 -123.7047254488 2 ^1B2 -123.5313882609 3 ^1B2 -123.3052604765 1 ^3B2 -123.7821784698 2 ^3B2 -123.5852910537 3 ^3B2 -123.3066428526 1 ^1A2 -123.4417244309 2 ^1A2 -123.3211803029 3 ^1A2 -123.2596974844 1 ^3A2 -123.4108254844 2 ^3A2 -123.4053616420 3 ^3A2 -123.2676197632 Total SCF energy: -123.6677356404 Total RSTAR energy: -123.9854322806 Total CC3 energy: -123.9939196817 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3069480 | 8.35248 | 67367.300 | 95.12 | | ^1A1 | 2 | 0.3889428 | 10.58367 | 85363.070 | 95.56 | | ^1A1 | 3 | 0.5858571 | 15.94198 | 128580.770 | 17.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2815356 | 7.66097 | 61789.911 | 99.03 | | ^3A1 | 2 | 0.3401234 | 9.25523 | 74648.453 | 99.35 | | ^3A1 | 3 | 0.5686455 | 15.47363 | 124803.260 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2794433 | 7.60404 | 61330.725 | 94.04 | | ^1B1 | 2 | 0.4525656 | 12.31494 | 99326.675 | 93.41 | | ^1B1 | 3 | 0.6417238 | 17.46219 | 140842.095 | 11.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2033658 | 5.53387 | 44633.637 | 99.39 | | ^3B1 | 2 | 0.3995586 | 10.87254 | 87692.965 | 98.99 | | ^3B1 | 3 | 0.6370633 | 17.33538 | 139819.241 | 11.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2794433 | 7.60404 | 61330.725 | 94.04 | | ^1B2 | 2 | 0.4525656 | 12.31494 | 99326.675 | 93.41 | | ^1B2 | 3 | 0.6417238 | 17.46219 | 140842.095 | 11.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2033658 | 5.53387 | 44633.637 | 99.39 | | ^3B2 | 2 | 0.3995586 | 10.87254 | 87692.965 | 98.99 | | ^3B2 | 3 | 0.6370633 | 17.33538 | 139819.241 | 11.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5217764 | 14.19826 | 114516.681 | 34.89 | | ^1A2 | 2 | 0.6477800 | 17.62699 | 142171.265 | 61.47 | | ^1A2 | 3 | 0.6994237 | 19.03229 | 153505.766 | 9.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5424756 | 14.76151 | 119059.624 | 8.33 | | ^3A2 | 2 | 0.5738126 | 15.61424 | 125937.309 | 98.95 | | ^3A2 | 3 | 0.7028377 | 19.12519 | 154255.046 | 63.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.6869716748 2 ^1A1 -123.6049769136 3 ^1A1 -123.4080625800 1 ^3A1 -123.7123841293 2 ^3A1 -123.6537963021 3 ^3A1 -123.4252741841 1 ^1B1 -123.7144763342 2 ^1B1 -123.5413540469 3 ^1B1 -123.3521958716 1 ^3B1 -123.7905538660 2 ^3B1 -123.5943611284 3 ^3B1 -123.3568563373 1 ^1B2 -123.7144763342 2 ^1B2 -123.5413540469 3 ^1B2 -123.3521958716 1 ^3B2 -123.7905538660 2 ^3B2 -123.5943611284 3 ^3B2 -123.3568563373 1 ^1A2 -123.4721432867 2 ^1A2 -123.3461397280 3 ^1A2 -123.2944959410 1 ^3A2 -123.4514441130 2 ^3A2 -123.4201070749 3 ^3A2 -123.2910819693 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11878.443 1262.062 Date and time (Linux) : Wed Oct 9 16:36:50 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 18 minutes 0 seconds Total wall time used in DALTON: 21 minutes 2 seconds Date and time (Linux) : Wed Oct 9 16:36:50 2019 Host name : nazare066.cluster