************************************************************************ *************** 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 11:10:21 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 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: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.70000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 30.750147 0.000000 1.000000 0.000000 IC 30.750147 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 16435.01 MHz ( 0.548213 cm-1) @ Nuclear repulsion energy : 23.823529411765 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.383841 -1.653783 -0.795295 Huckel EHT eigenvalues for symmetry : 2 -0.764479 Huckel EHT eigenvalues for symmetry : 3 -0.764479 Huckel EHT eigenvalues for symmetry : 5 -26.382569 -1.520667 -0.634245 Huckel EHT eigenvalues for symmetry : 6 -0.695521 Huckel EHT eigenvalues for symmetry : 7 -0.695521 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:10:21 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 ) @ 1 -198.606327102 1.24D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002296 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.657379378 2.36D-01 -5.11D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002731 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.659750811 4.62D-02 -2.37D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002752 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.659939798 1.21D-02 -1.89D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002621 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.659949557 1.76D-03 -9.76D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002645 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.659949703 5.37D-04 -1.47D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002626 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.659949714 7.33D-05 -1.08D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002631 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.659949715 6.31D-06 -3.45D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002631 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.659949715 5.78D-07 -3.61D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.659949714592 5.78D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.45055923 -1.65526296 -0.63130786 0.67080769 1.00136143 1.89331580 2.18088576 3.19529476 3.80455337 7.18107011 7.28693232 8.53423323 8.73860038 8.98663563 13.00602687 22.09735650 2 B3u -0.76458064 0.78487766 2.02356371 3.82200941 7.23073594 7.33078768 8.61384418 8.82920606 3 B2u -0.76458064 0.78487766 2.02356371 3.82200941 7.23073594 7.33078768 8.61384418 8.82920606 4 B1g 2.18088576 7.28693232 8.73860038 5 B1u -26.45044260 -1.56531351 -0.10415717 0.75811163 1.17173473 2.23718620 3.00691726 3.36848025 4.23956222 7.29935734 7.32784327 8.77829542 9.02875715 9.79227394 13.88262893 22.13884272 6 B2g -0.71399059 0.93156954 2.44091068 3.92984697 7.31200871 7.33145835 8.91539980 8.97966190 7 B3g -0.71399059 0.93156954 2.44091068 3.92984697 7.31200871 7.33145835 8.91539980 8.97966190 8 Au 2.23718620 7.29935734 8.77829542 E(LUMO) : -0.10415717 au (symmetry 5) - E(HOMO) : -0.63130786 au (symmetry 1) ------------------------------------------ gap : 0.52715069 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.137 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.659949714592 @ Nuclear repulsion: 23.823529411765 @ Electronic energy: -222.483479126357 @ Final gradient norm: 0.000000577669 Date and time (Linux) : Wed Oct 9 11:10:21 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0037 0.0075 0.0417 -0.0210 0.1271 -0.0000 2 F :s -0.0120 0.6806 0.1152 -0.2068 0.0031 0.5968 -0.0000 3 F :s 0.0038 0.0048 -0.0007 -0.5086 0.0844 -0.1795 0.0000 4 F :s 0.0013 -0.0088 0.0001 2.0820 -0.1303 0.0899 0.0000 5 F :pz -0.0011 -0.0223 0.6085 -0.0054 -0.2151 -0.4813 -0.0000 6 F :pz 0.0004 -0.0127 0.0259 -0.1002 -1.0720 0.5713 0.0000 7 F :pz 0.0003 0.0001 0.0393 0.1951 0.9443 0.1154 0.0000 8 F :dxx 0.0009 0.0009 -0.0002 -0.0522 0.0119 -0.0296 0.0038 9 F :dyy 0.0009 0.0009 -0.0002 -0.0522 0.0119 -0.0296 -0.0038 10 F :dzz 0.0008 0.0007 -0.0015 -0.0497 0.0037 -0.0197 0.0000 11 F :dxx 0.0016 0.0008 0.0041 -0.3557 0.0282 0.0466 -0.3542 12 F :dyy 0.0016 0.0008 0.0041 -0.3557 0.0282 0.0466 0.3542 13 F :dzz 0.0015 0.0046 -0.0136 -0.3787 0.1236 -0.4948 0.0000 14 F :fxxz 0.0000 0.0013 -0.0032 0.0055 0.0796 -0.0512 0.0016 15 F :fyyz 0.0000 0.0013 -0.0032 0.0055 0.0796 -0.0512 -0.0016 16 F :fzzz 0.0000 0.0005 0.0000 0.0083 0.0719 -0.0404 0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6663 -0.0478 -0.1079 -0.0000 0.0420 -0.0000 2 F :s 3.0104 -0.2459 -0.3004 -0.0000 0.0829 -0.0000 3 F :s -0.9789 0.0523 0.1039 0.0000 -0.0476 0.0000 4 F :s 0.6994 -0.0858 0.1851 0.0000 -0.1013 0.0000 5 F :pz -0.1434 -2.4612 -0.2774 -0.0000 0.2045 0.0000 6 F :pz 0.3493 4.2120 -0.0007 -0.0000 1.3674 0.0000 7 F :pz -0.0322 0.1079 0.0679 0.0000 -0.2535 -0.0000 8 F :dxx -0.1444 0.0012 0.0380 -0.0018 -0.1969 -0.4092 9 F :dyy -0.1444 0.0012 0.0380 0.0018 -0.1969 0.4092 10 F :dzz -0.1301 0.0253 -0.0037 -0.0000 0.3747 0.0000 11 F :dxx -0.8272 0.0064 -0.0048 -0.0015 0.0958 0.2021 12 F :dyy -0.8272 0.0064 -0.0048 0.0015 0.0958 -0.2021 13 F :dzz -0.6926 0.1307 -0.0152 0.0000 -0.1427 0.0000 14 F :fxxz -0.0332 -0.3199 0.3144 -0.3535 -0.2098 0.0020 15 F :fyyz -0.0332 -0.3199 0.3144 0.3535 -0.2098 -0.0020 16 F :fzzz -0.0192 -0.2932 -0.1288 0.0000 -0.2921 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7022 -0.2588 0.0295 -2.4580 -0.0192 -0.0000 0.0044 2 F :px -0.0090 -0.8244 -0.1436 4.0802 -0.0455 0.0000 0.3506 3 F :px -0.0078 0.9204 0.1028 0.2158 0.0246 -0.0000 -0.0719 4 F :dxz -0.0010 -0.0010 -0.0152 0.0053 -0.0399 -0.0000 0.8078 5 F :dxz -0.0044 -0.0163 0.6958 -0.0123 -0.0029 -0.0000 -0.3774 6 F :fxxx 0.0001 0.0590 0.0127 -0.2963 0.1215 -0.1443 -0.0500 7 F :fxyy 0.0001 0.0590 0.0127 -0.2963 0.1215 0.4330 -0.0500 8 F :fxzz 0.0024 0.0579 0.0038 -0.2899 -0.4358 -0.0000 -0.0837 Orbital 8 1 F :px 0.0343 2 F :px 3.2445 3 F :px -0.4244 4 F :dxz -0.0847 5 F :dxz 0.0359 6 F :fxxx -0.5405 7 F :fxyy -0.5405 8 F :fxzz -0.5508 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7022 -0.2588 0.0295 -2.4580 -0.0192 -0.0000 0.0044 2 F :py -0.0090 -0.8244 -0.1436 4.0802 -0.0455 0.0000 0.3506 3 F :py -0.0078 0.9204 0.1028 0.2158 0.0246 -0.0000 -0.0719 4 F :dyz -0.0010 -0.0010 -0.0152 0.0053 -0.0399 0.0000 0.8078 5 F :dyz -0.0044 -0.0163 0.6958 -0.0123 -0.0029 -0.0000 -0.3774 6 F :fxxy 0.0001 0.0590 0.0127 -0.2963 0.1215 0.4330 -0.0500 7 F :fyyy 0.0001 0.0590 0.0127 -0.2963 0.1215 -0.1443 -0.0500 8 F :fyzz 0.0024 0.0579 0.0038 -0.2899 -0.4358 -0.0000 -0.0837 Orbital 8 1 F :py 0.0343 2 F :py 3.2445 3 F :py -0.4244 4 F :dyz -0.0847 5 F :dyz 0.0359 6 F :fxxy -0.5405 7 F :fyyy -0.5405 8 F :fyzz -0.5508 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0076 0.0035 0.8184 2 F :dxy 0.7084 0.0031 -0.4042 3 F :fxyz -0.0031 0.7070 -0.0040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 -0.0011 0.0007 0.0281 -0.0521 -0.0000 -0.1008 2 F :s -0.0125 0.7166 -0.1118 -0.1497 -0.3665 0.0000 -0.4558 3 F :s 0.0041 0.0041 -0.0083 -0.3613 -0.5205 0.0000 -0.1879 4 F :s 0.0008 -0.0028 -0.0284 1.4467 3.0543 -0.0000 1.6535 5 F :pz -0.0008 0.0433 0.7144 -0.1830 0.0592 -0.0000 -0.4223 6 F :pz 0.0000 0.0004 -0.0414 -0.6287 0.7641 0.0000 0.9960 7 F :pz 0.0006 -0.0059 0.1479 0.7639 -1.5418 0.0000 -0.8753 8 F :dxx 0.0010 0.0009 -0.0014 -0.0375 -0.0381 -0.0021 -0.0129 9 F :dyy 0.0010 0.0009 -0.0014 -0.0375 -0.0381 0.0021 -0.0129 10 F :dzz 0.0008 0.0000 -0.0005 -0.0347 -0.0518 0.0000 0.0051 11 F :dxx 0.0018 0.0018 -0.0064 -0.2506 -0.3883 0.3559 -0.3837 12 F :dyy 0.0018 0.0018 -0.0064 -0.2506 -0.3883 -0.3559 -0.3837 13 F :dzz 0.0016 -0.0007 -0.0004 -0.2678 -0.4099 0.0000 0.3455 14 F :fxxz 0.0001 -0.0002 0.0034 0.0435 -0.0448 0.0003 -0.0797 15 F :fyyz 0.0001 -0.0002 0.0034 0.0435 -0.0448 -0.0003 -0.0797 16 F :fzzz 0.0001 0.0000 0.0045 0.0436 -0.0508 -0.0000 -0.0644 Orbital 8 9 10 11 12 1 F :s 0.6055 0.0853 -0.0000 0.1281 0.0000 2 F :s 2.8003 0.5294 0.0000 0.3886 0.0000 3 F :s -1.0387 -0.2558 0.0000 -0.1677 -0.0000 4 F :s 1.5215 0.9169 -0.0000 0.0225 -0.0000 5 F :pz 0.5780 -2.4371 -0.0000 0.1380 -0.0000 6 F :pz -0.8801 3.8893 0.0000 0.4374 0.0000 7 F :pz -0.4129 -0.0722 0.0000 -0.1841 0.0000 8 F :dxx -0.1396 -0.0180 0.0062 -0.0685 0.4101 9 F :dyy -0.1396 -0.0180 -0.0062 -0.0685 -0.4101 10 F :dzz -0.1347 -0.0376 0.0000 0.0412 0.0000 11 F :dxx -0.8946 -0.2521 -0.0020 -0.0428 -0.2067 12 F :dyy -0.8946 -0.2521 0.0020 -0.0428 0.2067 13 F :dzz -0.7640 -0.2935 0.0000 -0.0480 -0.0000 14 F :fxxz 0.0713 -0.2430 -0.3536 0.1725 0.0058 15 F :fyyz 0.0713 -0.2430 0.3536 0.1725 -0.0058 16 F :fzzz 0.0667 -0.2778 -0.0000 -0.2666 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7327 -0.1941 0.0731 -2.4939 0.0128 -0.0000 -0.0440 2 F :px -0.0082 -0.9219 0.0316 4.1448 -0.1509 0.0000 -0.5821 3 F :px -0.0051 1.1452 -0.1983 0.0704 0.0462 0.0000 0.0415 4 F :dxz -0.0004 0.0022 0.0049 0.0038 -0.0628 0.0000 -0.8074 5 F :dxz 0.0010 0.0312 0.7323 0.0533 0.0064 -0.0000 0.4430 6 F :fxxx 0.0003 0.0642 -0.0032 -0.2936 -0.0912 -0.1443 0.1173 7 F :fxyy 0.0003 0.0642 -0.0032 -0.2936 -0.0912 0.4330 0.1173 8 F :fxzz 0.0018 0.0637 0.0056 -0.2940 0.4664 -0.0000 0.0652 Orbital 8 1 F :px -0.0697 2 F :px 3.4335 3 F :px -0.5158 4 F :dxz -0.1761 5 F :dxz 0.1118 6 F :fxxx -0.5547 7 F :fxyy -0.5547 8 F :fxzz -0.5484 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7327 -0.1941 0.0731 -2.4939 0.0128 -0.0000 -0.0440 2 F :py -0.0082 -0.9219 0.0316 4.1448 -0.1509 -0.0000 -0.5821 3 F :py -0.0051 1.1452 -0.1983 0.0704 0.0462 0.0000 0.0415 4 F :dyz -0.0004 0.0022 0.0049 0.0038 -0.0628 0.0000 -0.8074 5 F :dyz 0.0010 0.0312 0.7323 0.0533 0.0064 -0.0000 0.4430 6 F :fxxy 0.0003 0.0642 -0.0032 -0.2936 -0.0912 0.4330 0.1173 7 F :fyyy 0.0003 0.0642 -0.0032 -0.2936 -0.0912 -0.1443 0.1173 8 F :fyzz 0.0018 0.0637 0.0056 -0.2940 0.4664 -0.0000 0.0652 Orbital 8 1 F :py -0.0697 2 F :py 3.4335 3 F :py -0.5158 4 F :dyz -0.1761 5 F :dyz 0.1118 6 F :fxxy -0.5547 7 F :fyyy -0.5547 8 F :fyzz -0.5484 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0043 -0.0124 -0.8201 2 F :dxy 0.7118 0.0039 0.4134 3 F :fxyz 0.0006 0.7071 -0.0117 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 11:10:21 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.2640332307532844 Iter. 1: Coupled cluster CC2 energy : -199.2640191373302798 Iter. 2: Coupled cluster CC2 energy : -199.2769402270392050 Iter. 3: Coupled cluster CC2 energy : -199.2811497096540165 Iter. 4: Coupled cluster CC2 energy : -199.2811256945934133 Iter. 5: Coupled cluster CC2 energy : -199.2811164381677713 Iter. 6: Coupled cluster CC2 energy : -199.2811272205454713 Iter. 7: Coupled cluster CC2 energy : -199.2811293889110686 Iter. 8: Coupled cluster CC2 energy : -199.2811290690935664 Iter. 9: Coupled cluster CC2 energy : -199.2811290540963682 Iter. 10: Coupled cluster CC2 energy : -199.2811290708748118 Iter. 11: Coupled cluster CC2 energy : -199.2811290645787210 CC2 energy converged to within 0.10D-07 is -199.281129064579 Final 2-norm of the CC vector function: 1.88892692D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6599497146 Total MP2 energy: -199.2640332308 Total CC2 energy: -199.2811290646 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8565200043 23.3070949214 2 0.9846729784 26.7943147351 3 1.0182854681 27.7089571078 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.424609060247775 @@ 1 2 -198.296456086228403 @@ 1 3 -198.262843596480252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3479 % Double Excitation Contribution : 30.6521 % ||T1||/||T2|| : 1.5041 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 | 28 | | -0.195032 | | 5 5 | 1 2 | 68 | | -0.789635 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.227197 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.468370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.166551 Printed all double excitations greater than 0.110729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2876 % Double Excitation Contribution : 19.7124 % ||T1||/||T2|| : 2.0182 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 | 27 | | 0.628162 | | 1 1 | 2 3 | 28 | | -0.325929 | | 5 5 | 1 2 | 68 | | 0.481009 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.176752 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.361396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.179207 Printed all double excitations greater than 0.088797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6882 % Double Excitation Contribution : 12.3118 % ||T1||/||T2|| : 2.6688 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 | 27 | | 0.395954 | | 2 2 | 1 1 | 40 | | -0.522242 | | 3 3 | 1 1 | 47 | | -0.522242 | | 6 6 | 1 1 | 82 | | 0.290786 | | 7 7 | 1 1 | 89 | | 0.290786 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.114263 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.114263 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.175262 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.175262 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.070204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.187284 Printed all double excitations greater than 0.070176 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8229831642 22.3945110780 2 0.9479810263 25.7958759298 3 0.9800045989 26.6672816693 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.458145900427837 @@ 1 2 -198.333148038301914 @@ 1 3 -198.301124465638679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1619 % Double Excitation Contribution (+/-): 0.2787 % / 1.5593 % ||T1||/||T2|| : 7.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.972197 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.079341 | | 1 5 5 1 | 2 1 2 3 | 71 29 | (-) 12712 | -0.027721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3198 % Double Excitation Contribution (+/-): 1.1709 % / 1.5092 % ||T1||/||T2|| : 6.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.669872 | | 3 3 | 1 1 | 47 | | 0.669900 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.064474 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.064479 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.073892 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.073896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0611 % Double Excitation Contribution (+/-): 1.6548 % / 2.2841 % ||T1||/||T2|| : 4.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.692055 | | 3 3 | 1 1 | 47 | | 0.692026 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.078160 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.078160 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.085562 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.085563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0702924702 1.9127554149 2 0.8832478005 24.0343952522 3 0.9416320645 25.6231118921 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.210836594333529 @@ 2 2 -198.397881264072879 @@ 2 3 -198.339497000056525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6848 % Double Excitation Contribution : 8.3152 % ||T1||/||T2|| : 3.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.953770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.239845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3002 % Double Excitation Contribution : 13.6998 % ||T1||/||T2|| : 2.5099 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 | 22 | | -0.840958 | | 5 6 | 2 1 | 53 | | 0.384742 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.098793 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.164013 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.260220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.185796 Printed all double excitations greater than 0.074027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6460 % Double Excitation Contribution : 6.3540 % ||T1||/||T2|| : 3.8390 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 | 22 | | 0.437229 | | 5 6 | 2 1 | 53 | | 0.859685 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.159970 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.080431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.193542 Printed all double excitations greater than 0.050414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 2 1.00751252D+00 9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 1.00751252D+00-9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.03763015 2 1.00751252 3 1.00751252 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00933292 3 -0.00933292 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0375647117 1.0221878026 2 0.8661885411 23.5701891888 3 0.9131087865 24.8469540144 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.243564352886295 @@ 2 2 -198.414940523526525 @@ 2 3 -198.368020278098641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9769 % Double Excitation Contribution (+/-): 0.3382 % / 1.6849 % ||T1||/||T2|| : 6.9591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.984364 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.101193 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3385 % Double Excitation Contribution (+/-): 1.8309 % / 2.8306 % ||T1||/||T2|| : 4.5224 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 | 22 | | -0.963951 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.112730 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.058355 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.047299 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048231 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.123574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3468 % Double Excitation Contribution (+/-): 1.4392 % / 2.2140 % ||T1||/||T2|| : 5.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.968460 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.097456 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.103862 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.042350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0702924702 1.9127554149 2 0.8832478005 24.0343952522 3 0.9416320645 25.6231118921 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.210836594333529 @@ 3 2 -198.397881264072851 @@ 3 3 -198.339497000056525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6848 % Double Excitation Contribution : 8.3152 % ||T1||/||T2|| : 3.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.953770 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.239845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3002 % Double Excitation Contribution : 13.6998 % ||T1||/||T2|| : 2.5099 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 | 25 | | -0.840958 | | 5 7 | 2 1 | 56 | | 0.384742 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.098793 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.164013 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.260220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.185796 Printed all double excitations greater than 0.074027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6460 % Double Excitation Contribution : 6.3540 % ||T1||/||T2|| : 3.8390 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 | 25 | | 0.437229 | | 5 7 | 2 1 | 56 | | 0.859685 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.159970 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.080431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.193542 Printed all double excitations greater than 0.050414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 2 1.00751252D+00 9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 1.00751252D+00-9.33292198D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.03763015 2 1.00751252 3 1.00751252 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00933292 3 -0.00933292 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0375647117 1.0221878026 2 0.8661885411 23.5701891888 3 0.9131087865 24.8469540144 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.243564352886295 @@ 3 2 -198.414940523526525 @@ 3 3 -198.368020278098641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9769 % Double Excitation Contribution (+/-): 0.3382 % / 1.6849 % ||T1||/||T2|| : 6.9591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.984364 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.101193 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3385 % Double Excitation Contribution (+/-): 1.8309 % / 2.8306 % ||T1||/||T2|| : 4.5224 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 | 25 | | -0.963951 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.112730 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.058355 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.047299 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048231 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.123574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3468 % Double Excitation Contribution (+/-): 1.4392 % / 2.2140 % ||T1||/||T2|| : 5.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.968460 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.097456 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.103862 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.042350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9967697785 27.1234854127 2 0.9979402469 27.1553354757 3 1.1135800141 30.3020536121 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.284359286039376 @@ 4 2 -198.283188817724067 @@ 4 3 -198.167549050482108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4454 % Double Excitation Contribution : 10.5546 % ||T1||/||T2|| : 2.9111 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 | 17 | | -0.663566 | | 3 2 | 1 1 | 10 | | 0.663442 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.084108 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.084091 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.179322 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.179287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.189151 Printed all double excitations greater than 0.064976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9172 % Double Excitation Contribution : 11.0828 % ||T1||/||T2|| : 2.8325 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 | 17 | | 0.658492 | | 3 2 | 1 1 | 10 | | 0.658772 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.088131 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.088168 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.180966 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.181041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.188592 Printed all double excitations greater than 0.066582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1219 % Double Excitation Contribution : 6.8781 % ||T1||/||T2|| : 3.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.666330 | | 7 6 | 1 1 | 30 | | 0.666211 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.140607 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.140582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052452 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9800032588 26.6672452029 2 0.9966894732 27.1213001943 3 1.0920843393 29.7171265462 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.301125805754424 @@ 4 2 -198.284439591340742 @@ 4 3 -198.189044725286436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0610 % Double Excitation Contribution (+/-): 1.6548 % / 2.2841 % ||T1||/||T2|| : 4.9384 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 | 17 | | 0.692044 | | 3 2 | 1 1 | 10 | | 0.692036 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.078160 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.078162 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.085564 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.085563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0940 % Double Excitation Contribution (+/-): 2.0647 % / 2.8413 % ||T1||/||T2|| : 4.4026 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 | 17 | | -0.684100 | | 3 2 | 1 1 | 10 | | 0.684068 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.084798 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.084799 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.092458 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.092456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2578 % Double Excitation Contribution (+/-): 1.5851 % / 2.1571 % ||T1||/||T2|| : 5.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.691492 | | 7 6 | 1 1 | 30 | | -0.691353 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.038874 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.038876 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.070903 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.077098 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.070889 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.077083 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.039863 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.039861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038689 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4564270902 12.4200129156 2 0.9556672599 26.0050289864 3 0.9596834416 26.1143148486 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.824701974367258 @@ 5 2 -198.325461804663064 @@ 5 3 -198.321445623004223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5607 % Double Excitation Contribution : 3.4393 % ||T1||/||T2|| : 5.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.936674 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.057208 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.060635 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.062070 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.049829 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.049829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4562 % Double Excitation Contribution : 15.5438 % ||T1||/||T2|| : 2.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.216808 | | 3 7 | 1 1 | 90 | | -0.216808 | | 5 1 | 1 2 | 15 | | 0.848434 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.316798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.183800 Printed all double excitations greater than 0.078851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7317 % Double Excitation Contribution : 9.2683 % ||T1||/||T2|| : 3.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.671826 | | 3 7 | 1 1 | 90 | | 0.671826 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.161936 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.161936 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.077617 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.077617 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068595 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.190506 Printed all double excitations greater than 0.060888 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0647473937 1.7618662069 2 0.8978675923 24.4322200225 3 0.9178697038 24.9765051641 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.216381670865843 @@ 5 2 -198.383261472325074 @@ 5 3 -198.363259360805188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5364 % Double Excitation Contribution (+/-): 0.1105 % / 0.3530 % ||T1||/||T2|| : 14.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990565 | +-----------------------------------------------------------------------------+ | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.024110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9274 % Double Excitation Contribution (+/-): 0.4990 % / 1.5736 % ||T1||/||T2|| : 6.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.364635 | | 3 7 | 1 1 | 90 | | -0.364635 | | 5 1 | 1 2 | 15 | | -0.822578 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.039303 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.039303 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.069561 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.032729 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.032729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4232 % Double Excitation Contribution (+/-): 0.9673 % / 1.6095 % ||T1||/||T2|| : 6.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.571344 | | 3 7 | 1 1 | 90 | | 0.571344 | | 5 1 | 1 2 | 15 | | -0.533905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.059861 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.059861 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.047023 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.053782 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.053782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032105 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139329504 3.1002732874 2 0.8466380460 23.0381931572 3 0.9725912440 26.4655540185 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.167196114184549 @@ 6 2 -198.434491018553246 @@ 6 3 -198.308537820624565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2923 % Double Excitation Contribution : 9.7077 % ||T1||/||T2|| : 3.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.946716 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.264409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3972 % Double Excitation Contribution : 10.6028 % ||T1||/||T2|| : 2.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.931845 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.230083 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.096206 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.112852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189100 Printed all double excitations greater than 0.065124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4656 % Double Excitation Contribution : 9.5344 % ||T1||/||T2|| : 3.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.928544 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.064655 | | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.088987 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.223905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190227 Printed all double excitations greater than 0.061756 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0896563674 2.4396738594 2 0.8286952106 22.5499437682 3 0.9544659384 25.9723393638 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.191472697208781 @@ 6 2 -198.452433853994705 @@ 6 3 -198.326663126228425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7674 % Double Excitation Contribution (+/-): 0.3195 % / 1.9130 % ||T1||/||T2|| : 6.6175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.983630 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.110909 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9981 % Double Excitation Contribution (+/-): 1.5484 % / 2.4535 % ||T1||/||T2|| : 4.8978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.970452 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.110831 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.056750 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.042348 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.043210 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.101980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7094 % Double Excitation Contribution (+/-): 1.6867 % / 2.6039 % ||T1||/||T2|| : 4.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.970991 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.048000 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.107807 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.115702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139329504 3.1002732874 2 0.8466380460 23.0381931572 3 0.9725912440 26.4655540185 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.167196114184549 @@ 7 2 -198.434491018553246 @@ 7 3 -198.308537820624565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2923 % Double Excitation Contribution : 9.7077 % ||T1||/||T2|| : 3.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.946716 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.264409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3972 % Double Excitation Contribution : 10.6028 % ||T1||/||T2|| : 2.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.931845 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.230083 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.096206 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.112852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189100 Printed all double excitations greater than 0.065124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4656 % Double Excitation Contribution : 9.5344 % ||T1||/||T2|| : 3.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.928544 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.064655 | | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.088987 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.223905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190227 Printed all double excitations greater than 0.061756 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0896563674 2.4396738594 2 0.8286952106 22.5499437682 3 0.9544659384 25.9723393638 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.191472697208781 @@ 7 2 -198.452433853994705 @@ 7 3 -198.326663126228425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7674 % Double Excitation Contribution (+/-): 0.3195 % / 1.9130 % ||T1||/||T2|| : 6.6175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.983630 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.110909 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9981 % Double Excitation Contribution (+/-): 1.5484 % / 2.4535 % ||T1||/||T2|| : 4.8978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.970452 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.110831 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.056750 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.042348 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.043210 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.101980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7094 % Double Excitation Contribution (+/-): 1.6867 % / 2.6039 % ||T1||/||T2|| : 4.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.970991 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.048000 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.107807 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.115702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 30 3 1.15135112D+00 4.06276877D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.95861706 2 0.95970375 3 1.15135112 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.062769D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9586677627 26.0866768212 2 0.9596833464 26.1143122576 3 1.1513749754 31.3305068244 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.322461301855270 @@ 8 2 -198.321445718221952 @@ 8 3 -198.129754089214828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9656 % Double Excitation Contribution : 9.0344 % ||T1||/||T2|| : 3.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.673117 | | 3 6 | 1 1 | 30 | | 0.673100 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.161066 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.161072 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.076029 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.076030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.190752 Printed all double excitations greater than 0.060115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7316 % Double Excitation Contribution : 9.2684 % ||T1||/||T2|| : 3.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.671708 | | 3 6 | 1 1 | 30 | | 0.671943 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.161964 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.161909 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.077632 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.077604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190506 Printed all double excitations greater than 0.060888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3713 % Double Excitation Contribution : 8.6287 % ||T1||/||T2|| : 3.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | -0.668262 | | 7 2 | 1 1 | 10 | | 0.666823 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.061101 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.061228 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.159207 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.159560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058749 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9413634159 25.6158015918 2 0.9591302667 26.0992621942 3 1.1315442744 30.7908860024 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.339765648659920 @@ 8 2 -198.321998797891155 @@ 8 3 -198.149584790137283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4810 % Double Excitation Contribution (+/-): 1.4698 % / 2.0492 % ||T1||/||T2|| : 5.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.693345 | | 3 6 | 1 1 | 30 | | 0.693324 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.078180 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.078183 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.071927 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.071930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9000 % Double Excitation Contribution (+/-): 1.7173 % / 2.3827 % ||T1||/||T2|| : 4.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.691112 | | 3 6 | 1 1 | 30 | | 0.691177 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.082716 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.082710 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.076262 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.076256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7763 % Double Excitation Contribution (+/-): 1.7609 % / 2.4627 % ||T1||/||T2|| : 4.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.689939 | | 7 2 | 1 1 | 10 | | 0.689909 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.076990 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.084336 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.076996 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.084343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2811290645787210 Iter. 1: Coupled cluster CCSD energy : -199.2411730844357578 Iter. 2: Coupled cluster CCSD energy : -199.2536408573994606 Iter. 3: Coupled cluster CCSD energy : -199.2661033732804015 Iter. 4: Coupled cluster CCSD energy : -199.2674592091478587 Iter. 5: Coupled cluster CCSD energy : -199.2677340674098900 Iter. 6: Coupled cluster CCSD energy : -199.2677891908343213 Iter. 7: Coupled cluster CCSD energy : -199.2677926691233381 Iter. 8: Coupled cluster CCSD energy : -199.2677514660677787 Iter. 9: Coupled cluster CCSD energy : -199.2677472090155675 Iter. 10: Coupled cluster CCSD energy : -199.2677469839919695 Iter. 11: Coupled cluster CCSD energy : -199.2677459152653228 Iter. 12: Coupled cluster CCSD energy : -199.2677463187376077 Iter. 13: Coupled cluster CCSD energy : -199.2677459759642034 Iter. 14: Coupled cluster CCSD energy : -199.2677460681235857 Iter. 15: Coupled cluster CCSD energy : -199.2677460832820486 Iter. 16: Coupled cluster CCSD energy : -199.2677461477618408 Iter. 17: Coupled cluster CCSD energy : -199.2677461553905403 CCSD energy converged to within 0.10D-07 is -199.267746155391 Final 2-norm of the CC vector function: 6.26998288D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6599497146 Total RSTAR energy: -199.2811290646 Total CCSD energy: -199.2677461554 +--------------------------------------------+ ! 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: 20587 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 0.2421485113 6.5891961762 2 0.5994920927 16.3130096665 3 0.7822452665 21.2859764944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.025597644113049 @@ 1 2 -198.668254062644451 @@ 1 3 -198.485500888845820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0898 % Double Excitation Contribution : 99.9102 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.012360 | | 3 3 | 1 1 | 47 | | 0.012360 | | 5 5 | 1 2 | 68 | | 0.012441 | | 6 6 | 1 1 | 82 | | -0.013109 | | 7 7 | 1 1 | 89 | | -0.013109 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.538663 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.538663 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.441146 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.441146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.005994 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1736 % Double Excitation Contribution : 87.8264 % ||T1||/||T2|| : 0.3723 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 | 27 | | 0.074378 | | 1 1 | 2 3 | 28 | | -0.194458 | | 1 1 | 3 3 | 29 | | -0.088698 | | 5 5 | 1 2 | 68 | | -0.259620 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.881001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.069781 Printed all double excitations greater than 0.187431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4603 % Double Excitation Contribution : 96.5397 % ||T1||/||T2|| : 0.1893 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 | 27 | | 0.056693 | | 1 1 | 2 3 | 28 | | -0.061567 | | 2 2 | 1 1 | 40 | | -0.042139 | | 3 3 | 1 1 | 47 | | -0.042139 | | 5 5 | 1 2 | 68 | | 0.150495 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.383190 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.383190 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.271357 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.466341 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.466341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.037204 Printed all double excitations greater than 0.196509 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.8087382999 22.0068886033 2 0.9609301769 26.1482402418 3 1.0009529665 27.2373157471 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.459007855513534 @@ 1 2 -198.306815978519779 @@ 1 3 -198.266793188907087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7749 % Double Excitation Contribution (+/-): 0.1496 % / 3.0754 % ||T1||/||T2|| : 5.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.964954 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.134007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2107 % Double Excitation Contribution (+/-): 0.3350 % / 1.4542 % ||T1||/||T2|| : 7.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.605181 | | 3 3 | 1 1 | 47 | | 0.605181 | | 6 6 | 1 1 | 82 | | 0.312257 | | 7 7 | 1 1 | 89 | | 0.312257 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.045619 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.045619 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.049224 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8556 % Double Excitation Contribution (+/-): 0.1994 % / 1.9450 % ||T1||/||T2|| : 6.7553 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 | 27 | | -0.969410 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.099202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.0571298001 1.5545809390 2 0.6065832578 16.5059700843 3 0.9404378257 25.5906150019 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.210616355340363 @@ 2 2 -198.661162897556153 @@ 2 3 -198.327308329646058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3339 % Double Excitation Contribution : 15.6661 % ||T1||/||T2|| : 2.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.914525 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.367854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.183667 Printed all double excitations greater than 0.079161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0833 % Double Excitation Contribution : 84.9167 % ||T1||/||T2|| : 0.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.119672 | | 5 6 | 1 1 | 52 | | 0.357880 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.883030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.077675 Printed all double excitations greater than 0.184300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7052 % Double Excitation Contribution : 7.2948 % ||T1||/||T2|| : 3.5649 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 | 22 | | 0.868027 | | 5 6 | 2 1 | 53 | | 0.413016 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058038 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.087149 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.063148 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.151131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192567 Printed all double excitations greater than 0.054018 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.0311491827 0.8476123787 2 0.5325461133 14.4913168998 3 0.8937279621 24.3195749571 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.236596972676523 @@ 2 2 -198.735200042042266 @@ 2 3 -198.374018193245860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7348 % Double Excitation Contribution (+/-): 0.1364 % / 3.1288 % ||T1||/||T2|| : 5.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.977602 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.157815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9402 % Double Excitation Contribution (+/-): 2.0933 % / 66.9664 % ||T1||/||T2|| : 0.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.213573 | | 5 6 | 1 1 | 52 | | 0.490376 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.786873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.111248 Printed all double excitations greater than 0.166204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6522 % Double Excitation Contribution (+/-): 0.2738 % / 2.0740 % ||T1||/||T2|| : 6.4493 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 | 22 | | -0.827808 | | 5 6 | 2 1 | 53 | | -0.530194 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.070482 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.048174 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.062859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.0571298001 1.5545809390 2 0.6065832578 16.5059700843 3 0.9404378257 25.5906150019 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.210616355340363 @@ 3 2 -198.661162897556153 @@ 3 3 -198.327308329646058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3339 % Double Excitation Contribution : 15.6661 % ||T1||/||T2|| : 2.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.914525 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.367854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.183667 Printed all double excitations greater than 0.079161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0833 % Double Excitation Contribution : 84.9167 % ||T1||/||T2|| : 0.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.119672 | | 5 7 | 1 1 | 55 | | 0.357880 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.883030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.077675 Printed all double excitations greater than 0.184300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7052 % Double Excitation Contribution : 7.2948 % ||T1||/||T2|| : 3.5649 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 | 25 | | 0.868027 | | 5 7 | 2 1 | 56 | | 0.413016 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058038 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.087149 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.063148 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.151131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192567 Printed all double excitations greater than 0.054018 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.0311491827 0.8476123787 2 0.5325461133 14.4913168998 3 0.8937279621 24.3195749571 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.236596972676523 @@ 3 2 -198.735200042042266 @@ 3 3 -198.374018193245860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7348 % Double Excitation Contribution (+/-): 0.1364 % / 3.1288 % ||T1||/||T2|| : 5.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.977602 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.157815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9402 % Double Excitation Contribution (+/-): 2.0933 % / 66.9664 % ||T1||/||T2|| : 0.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.213573 | | 5 7 | 1 1 | 55 | | 0.490376 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.786873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.111248 Printed all double excitations greater than 0.166204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6522 % Double Excitation Contribution (+/-): 0.2738 % / 2.0740 % ||T1||/||T2|| : 6.4493 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 | 25 | | -0.827808 | | 5 7 | 2 1 | 56 | | -0.530194 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.070482 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.048174 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.062859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.2402047743 6.5363044016 2 0.7309598246 19.8904286304 3 1.0411973883 28.3324221721 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.027541381127037 @@ 4 2 -198.536786330749351 @@ 4 3 -198.226548767067442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0367 % Double Excitation Contribution : 99.9633 % ||T1||/||T2|| : 0.0192 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 | 17 | | -0.008779 | | 3 2 | 1 1 | 10 | | -0.008779 | | 6 7 | 1 1 | 37 | | 0.009172 | | 7 6 | 1 1 | 30 | | 0.009172 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.774395 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.619920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.003831 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2256 % Double Excitation Contribution : 99.7744 % ||T1||/||T2|| : 0.0475 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 | 17 | | -0.026858 | | 3 2 | 1 1 | 10 | | -0.026858 | | 6 7 | 1 1 | 37 | | -0.018911 | | 7 6 | 1 1 | 30 | | -0.018911 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.594925 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.749371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.009499 Printed all double excitations greater than 0.199774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1628 % Double Excitation Contribution : 6.8372 % ||T1||/||T2|| : 3.6913 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 | 17 | | -0.652796 | | 3 2 | 1 1 | 10 | | 0.652798 | | 6 7 | 1 1 | 37 | | -0.197267 | | 7 6 | 1 1 | 30 | | 0.197267 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.075647 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.075646 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.127403 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.127403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.193042 Printed all double excitations greater than 0.052296 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.2376383823 6.4664693233 2 0.6467723370 17.5995705588 3 1.0091305882 27.4598401534 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.030107773109336 @@ 4 2 -198.620973818378332 @@ 4 3 -198.258615567193772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1415 % Double Excitation Contribution (+/-): 0.0582 % / 99.8003 % ||T1||/||T2|| : 0.0376 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 | 17 | | -0.016386 | | 3 2 | 1 1 | 10 | | 0.016386 | | 6 7 | 1 1 | 37 | | 0.018661 | | 7 6 | 1 1 | 30 | | -0.018661 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.789530 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.598914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.007523 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6546 % Double Excitation Contribution (+/-): 0.0929 % / 99.2525 % ||T1||/||T2|| : 0.0812 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 | 17 | | -0.045913 | | 3 2 | 1 1 | 10 | | 0.045913 | | 6 7 | 1 1 | 37 | | -0.031344 | | 7 6 | 1 1 | 30 | | 0.031344 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.572358 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.763921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.016181 Printed all double excitations greater than 0.199344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9906 % Double Excitation Contribution (+/-): 0.2476 % / 1.7618 % ||T1||/||T2|| : 6.9833 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 | 17 | | 0.647234 | | 3 2 | 1 1 | 10 | | 0.647234 | | 6 7 | 1 1 | 37 | | 0.264165 | | 7 6 | 1 1 | 30 | | 0.264166 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.046337 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.046337 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.059539 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.059539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4559272040 12.4064103200 2 0.7652439009 20.8233458010 3 0.9172649508 24.9600489995 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.811818951384993 @@ 5 2 -198.502502254516799 @@ 5 3 -198.350481204556672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2906 % Double Excitation Contribution : 7.7094 % ||T1||/||T2|| : 3.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.911604 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.096730 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.114762 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.117489 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.117489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1234 % Double Excitation Contribution : 92.8766 % ||T1||/||T2|| : 0.2769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.234181 | | 5 1 | 1 3 | 29 | | 0.120126 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.638154 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.638154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.053379 Printed all double excitations greater than 0.192745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5671 % Double Excitation Contribution : 33.4329 % ||T1||/||T2|| : 1.4111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.783619 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.464550 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.170984 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.170984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.163177 Printed all double excitations greater than 0.115642 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0443454748 1.2067017520 2 0.2468956082 6.7183712553 3 0.8809547094 23.9719970698 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.223400680616663 @@ 5 2 -199.020850547159057 @@ 5 3 -198.386791445964946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5394 % Double Excitation Contribution (+/-): 0.0996 % / 0.3610 % ||T1||/||T2|| : 14.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.990549 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2240 % Double Excitation Contribution (+/-): 0.0572 % / 99.7188 % ||T1||/||T2|| : 0.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.021153 | | 3 7 | 1 1 | 90 | | 0.021153 | | 5 1 | 1 2 | 15 | | 0.010115 | | 5 1 | 1 3 | 29 | | 0.024079 | | 6 2 | 1 1 | 43 | | -0.015331 | | 7 3 | 1 1 | 50 | | -0.015331 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.700828 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.009467 Printed all double excitations greater than 0.199776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7958 % Double Excitation Contribution (+/-): 0.1426 % / 4.0616 % ||T1||/||T2|| : 4.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.946640 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.162368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041008 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0883220980 2.4033665427 2 0.5734804483 15.6051968148 3 0.8965498534 24.3963625237 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.179424057397767 @@ 6 2 -198.694265707120167 @@ 6 3 -198.371196302010389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8937 % Double Excitation Contribution : 21.1063 % ||T1||/||T2|| : 1.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.884709 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.434949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.177644 Printed all double excitations greater than 0.091883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9354 % Double Excitation Contribution : 79.0646 % ||T1||/||T2|| : 0.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.122886 | | 5 2 | 1 1 | 22 | | 0.431335 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.849239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.091510 Printed all double excitations greater than 0.177837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7287 % Double Excitation Contribution : 7.2713 % ||T1||/||T2|| : 3.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.940484 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.158269 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.068482 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.075443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053931 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0761516694 2.0721923354 2 0.4918596999 13.3841832700 3 0.8659628660 23.5640482593 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.191594485947348 @@ 6 2 -198.775886455540416 @@ 6 3 -198.401783289352295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4490 % Double Excitation Contribution (+/-): 0.1134 % / 4.4376 % ||T1||/||T2|| : 4.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.971533 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.195732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1416 % Double Excitation Contribution (+/-): 1.5233 % / 57.3351 % ||T1||/||T2|| : 0.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.215403 | | 5 2 | 1 1 | 22 | | 0.585657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.724968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.128283 Printed all double excitations greater than 0.153438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8110 % Double Excitation Contribution (+/-): 0.3697 % / 1.8193 % ||T1||/||T2|| : 6.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.937217 | | 5 2 | 2 1 | 23 | | 0.297495 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073953 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.029806 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.036129 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.040911 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.051662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029590 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0883220980 2.4033665427 2 0.5734804483 15.6051968148 3 0.8965498534 24.3963625237 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.179424057397739 @@ 7 2 -198.694265707120167 @@ 7 3 -198.371196302010389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8937 % Double Excitation Contribution : 21.1063 % ||T1||/||T2|| : 1.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.884709 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.434949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.177644 Printed all double excitations greater than 0.091883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9354 % Double Excitation Contribution : 79.0646 % ||T1||/||T2|| : 0.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.122886 | | 5 3 | 1 1 | 25 | | 0.431335 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.849239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.091510 Printed all double excitations greater than 0.177837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7287 % Double Excitation Contribution : 7.2713 % ||T1||/||T2|| : 3.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.940484 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.158269 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.068482 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.075443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053931 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0761516694 2.0721923354 2 0.4918596999 13.3841832700 3 0.8659628660 23.5640482593 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.191594485947348 @@ 7 2 -198.775886455540416 @@ 7 3 -198.401783289352295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4490 % Double Excitation Contribution (+/-): 0.1134 % / 4.4376 % ||T1||/||T2|| : 4.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.971533 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.195732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1416 % Double Excitation Contribution (+/-): 1.5233 % / 57.3351 % ||T1||/||T2|| : 0.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.215403 | | 5 3 | 1 1 | 25 | | 0.585657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.724968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.128283 Printed all double excitations greater than 0.153438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8110 % Double Excitation Contribution (+/-): 0.3697 % / 1.8193 % ||T1||/||T2|| : 6.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.937217 | | 5 3 | 2 1 | 26 | | 0.297495 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073953 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.029806 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.036129 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.040911 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.051662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029590 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2446138562 6.6562816247 2 0.7245073892 19.7148489305 3 1.0017986915 27.2603290960 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.023132299169021 @@ 8 2 -198.543238766190456 @@ 8 3 -198.265947463868287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0392 % Double Excitation Contribution : 99.9608 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.010689 | | 3 6 | 1 1 | 30 | | -0.010689 | | 6 3 | 1 1 | 17 | | -0.007701 | | 7 2 | 1 1 | 10 | | 0.007701 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.701688 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.701688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.003961 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2444 % Double Excitation Contribution : 99.7556 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.028889 | | 3 6 | 1 1 | 30 | | -0.028889 | | 6 3 | 1 1 | 17 | | -0.018399 | | 7 2 | 1 1 | 10 | | -0.018399 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.676253 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.676253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.009888 Printed all double excitations greater than 0.199755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0967 % Double Excitation Contribution : 5.9033 % ||T1||/||T2|| : 3.9925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.673064 | | 3 6 | 1 1 | 30 | | 0.673057 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.116618 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.116620 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.057151 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.057152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194007 Printed all double excitations greater than 0.048593 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459962345 6.6938980519 2 0.6386748486 17.3792266894 3 0.9747416713 26.5240701231 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.021749920863328 @@ 8 2 -198.629071306829871 @@ 8 3 -198.293004484094354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1548 % Double Excitation Contribution (+/-): 0.0572 % / 99.7880 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.021168 | | 3 6 | 1 1 | 30 | | -0.021168 | | 6 3 | 1 1 | 17 | | 0.015280 | | 7 2 | 1 1 | 10 | | 0.015280 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.701101 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.701101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.007869 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6686 % Double Excitation Contribution (+/-): 0.0941 % / 99.2373 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.046550 | | 3 6 | 1 1 | 30 | | -0.046550 | | 6 3 | 1 1 | 17 | | 0.031528 | | 7 2 | 1 1 | 10 | | -0.031528 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.674537 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.674537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.016354 Printed all double excitations greater than 0.199330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2062 % Double Excitation Contribution (+/-): 0.3016 % / 1.4922 % ||T1||/||T2|| : 7.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.675955 | | 3 6 | 1 1 | 30 | | 0.675955 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.056700 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.056700 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.029021 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.033929 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029021 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.033929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026786 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2677461553905403 Iter. 1: Coupled cluster CC3 energy : -199.2990499645936495 Iter. 2: Coupled cluster CC3 energy : -199.2949935691238466 Iter. 3: Coupled cluster CC3 energy : -199.3001092933459120 Iter. 4: Coupled cluster CC3 energy : -199.3005771128077868 Iter. 5: Coupled cluster CC3 energy : -199.3004802447351267 Iter. 6: Coupled cluster CC3 energy : -199.3005587673248726 Iter. 7: Coupled cluster CC3 energy : -199.3005224386622274 Iter. 8: Coupled cluster CC3 energy : -199.3005281637705650 Iter. 9: Coupled cluster CC3 energy : -199.3005333020395824 Iter. 10: Coupled cluster CC3 energy : -199.3005319399161408 Iter. 11: Coupled cluster CC3 energy : -199.3005345320039225 Iter. 12: Coupled cluster CC3 energy : -199.3005346562991065 Iter. 13: Coupled cluster CC3 energy : -199.3005352653754017 Iter. 14: Coupled cluster CC3 energy : -199.3005341383817210 Iter. 15: Coupled cluster CC3 energy : -199.3005344276178903 Iter. 16: Coupled cluster CC3 energy : -199.3005346364170407 Iter. 17: Coupled cluster CC3 energy : -199.3005347344537199 Iter. 18: Coupled cluster CC3 energy : -199.3005347272544157 CC3 energy converged to within 0.10D-07 is -199.300534727254 Final 2-norm of the CC vector function: 1.52472765D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6599497146 Total RSTAR energy: -199.2677461554 Total CC3 energy: -199.3005347273 +--------------------------------------------+ ! 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: 20587 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= 0.782245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1031520907 2.8069111714 2 0.4753442614 12.9347753277 3 0.5932258160 16.1424956020 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.197382636581608 @@ 1 2 -198.825190465901755 @@ 1 3 -198.707308911270047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0541 % Double Excitation Contribution : 99.9459 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.008875 | | 3 3 | 1 1 | 47 | | 0.008875 | | 5 5 | 1 2 | 68 | | 0.009653 | | 6 6 | 1 1 | 82 | | -0.010065 | | 7 7 | 1 1 | 89 | | -0.010065 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.545520 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.545520 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.432433 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.432433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.004652 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3217 % Double Excitation Contribution : 93.6783 % ||T1||/||T2|| : 0.2598 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 | 27 | | 0.052335 | | 1 1 | 2 3 | 28 | | -0.137488 | | 1 1 | 3 3 | 29 | | -0.067387 | | 5 5 | 1 2 | 68 | | -0.186087 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.207870 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.207870 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.783841 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.290638 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.290638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.050286 Printed all double excitations greater than 0.193575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1709 % Double Excitation Contribution : 97.8291 % ||T1||/||T2|| : 0.1490 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 | 27 | | 0.049956 | | 1 1 | 2 3 | 28 | | -0.114442 | | 1 1 | 3 3 | 29 | | -0.050455 | | 5 5 | 1 2 | 68 | | -0.048568 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.329836 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.329836 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.597095 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.394131 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.394131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.029468 Printed all double excitations greater than 0.197817 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= 0.593226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108588 2.954835 2 0.483359 13.152869 3 0.603144 16.412390 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= 0.603144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108316 2.947415 2 0.482972 13.142342 3 0.602650 16.398945 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= 0.602650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108329 2.947782 2 0.482990 13.142819 3 0.602673 16.399556 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.697862122970122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0554 % Double Excitation Contribution : 99.9446 % ||T1||/||T2|| : 0.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009064 | | 3 3 | 1 1 | 47 | | 0.009064 | | 5 5 | 1 2 | 68 | | 0.009682 | | 6 6 | 1 1 | 82 | | -0.010214 | | 7 7 | 1 1 | 89 | | -0.010214 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.544729 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.544729 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.433311 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.433311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004709 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6213 % Double Excitation Contribution : 93.3787 % ||T1||/||T2|| : 0.2663 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 | 27 | | 0.053784 | | 1 1 | 2 3 | 28 | | -0.142046 | | 1 1 | 3 3 | 29 | | -0.069161 | | 5 5 | 1 2 | 68 | | -0.189579 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.195912 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.195912 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.799036 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.274994 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.274995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.051464 Printed all double excitations greater than 0.193265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9753 % Double Excitation Contribution : 98.0247 % ||T1||/||T2|| : 0.1420 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 | 27 | | 0.048876 | | 1 1 | 2 3 | 28 | | -0.110306 | | 1 1 | 3 3 | 29 | | -0.048182 | | 5 5 | 1 2 | 68 | | -0.040753 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.338502 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.338501 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.570888 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.404973 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.404974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.028109 Printed all double excitations greater than 0.198015 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= 0.482990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111547 3.035358 2 0.487473 13.264809 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= 0.487473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108220 2.944804 2 0.111430 3.032169 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= 0.111430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117519 3.197848 2 0.120561 3.280635 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= 0.120561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117310 3.192158 2 0.120356 3.275052 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= 0.120356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117314 3.192285 2 0.120361 3.275176 Converged root to diff. -0.000005 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.180174202463093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0470 % Double Excitation Contribution : 99.9530 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009341 | | 3 3 | 1 1 | 47 | | -0.009341 | | 6 6 | 1 1 | 82 | | -0.010335 | | 6 6 | 4 1 | 85 | | 0.004335 | | 7 7 | 1 1 | 89 | | 0.010334 | | 7 7 | 4 1 | 92 | | -0.004335 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.553690 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.553689 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.421865 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.421864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004335 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009467 | | 3 3 | 1 1 | 47 | | 0.009467 | | 5 5 | 1 2 | 68 | | 0.009790 | | 6 6 | 1 1 | 82 | | -0.010542 | | 7 7 | 1 1 | 89 | | -0.010542 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.543198 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.543197 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.434987 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.434986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004838 Printed all double excitations greater than 0.199941 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117383 3.194163 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.183151408627396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0470 % Double Excitation Contribution : 99.9530 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009341 | | 3 3 | 1 1 | 47 | | -0.009341 | | 6 6 | 1 1 | 82 | | -0.010335 | | 6 6 | 4 1 | 85 | | 0.004335 | | 7 7 | 1 1 | 89 | | 0.010334 | | 7 7 | 4 1 | 92 | | -0.004335 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.553690 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.553689 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.421865 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.421864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004335 Printed all double excitations greater than 0.199953 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 1.000953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8046133417 21.8946427802 2 0.9546525088 25.9774162052 3 0.9706202071 26.4119193769 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.495921385601918 @@ 1 2 -198.345882218408491 @@ 1 3 -198.329914520169893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9390 % Double Excitation Contribution (+/-): 0.1806 % / 4.8804 % ||T1||/||T2|| : 4.3312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.957099 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.179339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6973 % Double Excitation Contribution (+/-): 0.4544 % / 3.8482 % ||T1||/||T2|| : 4.7161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.598389 | | 3 3 | 1 1 | 47 | | 0.598389 | | 6 6 | 1 1 | 82 | | 0.309646 | | 7 7 | 1 1 | 89 | | 0.309646 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.097874 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.097874 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058688 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058688 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.051682 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.051682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3280 % Double Excitation Contribution (+/-): 33.4502 % / 62.2218 % ||T1||/||T2|| : 0.2127 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 | 27 | | -0.197618 | | 5 5 | 1 2 | 68 | | 0.057564 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.402474 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.354606 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.402471 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.354603 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.386475 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.386473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.041608 Printed all double excitations greater than 0.195624 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= 0.970620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804808 21.899951 2 0.954747 25.979990 3 0.971714 26.441676 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= 0.971714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804806 21.899897 2 0.954748 25.980018 3 0.971676 26.440641 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.328859006145734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9556 % Double Excitation Contribution (+/-): 0.1801 % / 4.8643 % ||T1||/||T2|| : 4.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.957143 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.179030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7404 % Double Excitation Contribution (+/-): 0.4521 % / 3.8075 % ||T1||/||T2|| : 4.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.598575 | | 3 3 | 1 1 | 47 | | 0.598575 | | 6 6 | 1 1 | 82 | | 0.309713 | | 7 7 | 1 1 | 89 | | 0.309713 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.097235 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.097235 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058554 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058554 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.051408 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.051408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5205 % Double Excitation Contribution (+/-): 33.3068 % / 62.1727 % ||T1||/||T2|| : 0.2176 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 | 27 | | -0.202719 | | 5 5 | 1 2 | 68 | | 0.056309 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.401580 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.354363 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.401577 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.354360 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.386526 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.386523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.042523 Printed all double excitations greater than 0.195427 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= 0.954748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804908 21.902653 2 0.954800 25.981423 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.345734965041032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9641 % Double Excitation Contribution (+/-): 0.1799 % / 4.8560 % ||T1||/||T2|| : 4.3425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.957172 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.178865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7613 % Double Excitation Contribution (+/-): 0.4504 % / 3.7883 % ||T1||/||T2|| : 4.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.598649 | | 3 3 | 1 1 | 47 | | 0.598649 | | 6 6 | 1 1 | 82 | | 0.309782 | | 7 7 | 1 1 | 89 | | 0.309782 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.096943 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.096943 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058455 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058455 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.051286 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.051286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041176 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805824 21.927575 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.805824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805822 21.927535 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.494712607667879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0425 % Double Excitation Contribution (+/-): 0.1778 % / 4.7797 % ||T1||/||T2|| : 4.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.957385 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.177321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044531 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.940438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0437949530 1.1917212927 2 0.4741271153 12.9016550996 3 0.9218932511 25.0859914554 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.256739774246796 @@ 2 2 -198.826407611922860 @@ 2 3 -198.378641476185265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4788 % Double Excitation Contribution : 25.5212 % ||T1||/||T2|| : 1.7083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.859455 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.481790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.172602 Printed all double excitations greater than 0.101037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5632 % Double Excitation Contribution : 78.4368 % ||T1||/||T2|| : 0.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.096574 | | 5 6 | 1 1 | 52 | | 0.448520 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.852934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.092872 Printed all double excitations greater than 0.177129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.5536 % Double Excitation Contribution : 53.4464 % ||T1||/||T2|| : 0.9333 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 | 22 | | 0.660770 | | 5 6 | 2 1 | 53 | | 0.140387 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.501596 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.426092 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.207432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.136460 Printed all double excitations greater than 0.146214 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= 0.921893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043943 1.195756 2 0.474874 12.921969 3 0.922214 25.094715 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= 0.922214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043941 1.195687 2 0.474860 12.921611 3 0.922210 25.094600 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.378325127822961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5337 % Double Excitation Contribution : 25.4663 % ||T1||/||T2|| : 1.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.859773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.481233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.172666 Printed all double excitations greater than 0.100928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5370 % Double Excitation Contribution : 78.4630 % ||T1||/||T2|| : 0.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.096720 | | 5 6 | 1 1 | 52 | | 0.448177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.852996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.092816 Printed all double excitations greater than 0.177159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.4072 % Double Excitation Contribution : 52.5928 % ||T1||/||T2|| : 0.9494 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 | 22 | | 0.666516 | | 5 6 | 2 1 | 53 | | 0.143794 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.496137 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.421769 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.208053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.137706 Printed all double excitations greater than 0.145042 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= 0.474860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047156 1.283174 2 0.490195 13.338873 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= 0.490195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047055 1.280429 2 0.489740 13.326493 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= 0.489740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047058 1.280509 2 0.489754 13.326871 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.810781200547467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6255 % Double Excitation Contribution : 24.3745 % ||T1||/||T2|| : 1.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.866078 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.470009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.173926 Printed all double excitations greater than 0.098741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9825 % Double Excitation Contribution : 79.0175 % ||T1||/||T2|| : 0.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.099592 | | 5 6 | 1 1 | 52 | | 0.440910 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.854568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.091613 Printed all double excitations greater than 0.177784 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049700 1.352398 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049685 1.352011 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.250849240080896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4572 % Double Excitation Contribution : 23.5428 % ||T1||/||T2|| : 1.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.870849 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.461271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.174880 Printed all double excitations greater than 0.097042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.893728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0266710357 0.7257558009 2 0.3920733838 10.6688594861 3 0.8815136844 23.9872075531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.273863691510002 @@ 2 2 -198.908461343418224 @@ 2 3 -198.419021042833634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2636 % Double Excitation Contribution (+/-): 0.1252 % / 5.6112 % ||T1||/||T2|| : 4.0537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.965231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.220780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194179 Printed all double excitations greater than 0.047902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7837 % Double Excitation Contribution (+/-): 1.8925 % / 57.3238 % ||T1||/||T2|| : 0.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.162230 | | 5 6 | 1 1 | 52 | | 0.606390 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.733182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.127724 Printed all double excitations greater than 0.153904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9753 % Double Excitation Contribution (+/-): 0.3259 % / 6.6988 % ||T1||/||T2|| : 3.6381 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 | 22 | | -0.817236 | | 5 6 | 2 1 | 53 | | -0.502474 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.106886 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.147309 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.087936 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.080848 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.086955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053008 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= 0.881514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026742 0.727684 2 0.392591 10.682946 3 0.881597 23.989468 Converged root to diff. -0.000083 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.418937954756018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2741 % Double Excitation Contribution (+/-): 0.1252 % / 5.6006 % ||T1||/||T2|| : 4.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.965286 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.220550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194190 Printed all double excitations greater than 0.047858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7639 % Double Excitation Contribution (+/-): 1.8939 % / 57.3421 % ||T1||/||T2|| : 0.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.162432 | | 5 6 | 1 1 | 52 | | 0.606150 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.733254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.127693 Printed all double excitations greater than 0.153930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0289 % Double Excitation Contribution (+/-): 0.3247 % / 6.6465 % ||T1||/||T2|| : 3.6531 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 | 22 | | -0.817423 | | 5 6 | 2 1 | 53 | | -0.502698 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.105787 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.146900 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.087756 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.080211 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.086840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052806 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= 0.392591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029301 0.797314 2 0.410113 11.159754 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= 0.410113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029217 0.795028 2 0.409575 11.145092 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= 0.409575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029218 0.795071 2 0.409590 11.145524 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.890944258083522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6061 % Double Excitation Contribution (+/-): 0.1256 % / 5.2683 % ||T1||/||T2|| : 4.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.967005 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.213245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0484 % Double Excitation Contribution (+/-): 1.9276 % / 58.0240 % ||T1||/||T2|| : 0.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.169044 | | 5 6 | 1 1 | 52 | | 0.597516 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.736173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.126568 Printed all double excitations greater than 0.154857 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030906 0.840994 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.030906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030905 0.840966 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.269629779249897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8000 % Double Excitation Contribution (+/-): 0.1259 % / 5.0742 % ||T1||/||T2|| : 4.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.968008 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.208858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045607 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.940438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0437949530 1.1917212927 2 0.4741271153 12.9016550996 3 0.9218932511 25.0859914554 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.256739774246796 @@ 3 2 -198.826407611922860 @@ 3 3 -198.378641476185265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4788 % Double Excitation Contribution : 25.5212 % ||T1||/||T2|| : 1.7083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.859455 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.481790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.172602 Printed all double excitations greater than 0.101037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5632 % Double Excitation Contribution : 78.4368 % ||T1||/||T2|| : 0.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.096574 | | 5 7 | 1 1 | 55 | | 0.448520 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.852934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.092872 Printed all double excitations greater than 0.177129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.5536 % Double Excitation Contribution : 53.4464 % ||T1||/||T2|| : 0.9333 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 | 25 | | 0.660770 | | 5 7 | 2 1 | 56 | | 0.140387 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.501596 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.426092 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.207432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.136460 Printed all double excitations greater than 0.146214 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= 0.921893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043943 1.195756 2 0.474874 12.921969 3 0.922214 25.094715 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= 0.922214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043941 1.195687 2 0.474860 12.921611 3 0.922210 25.094600 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.378325127822961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5337 % Double Excitation Contribution : 25.4663 % ||T1||/||T2|| : 1.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.859773 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.481233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.172666 Printed all double excitations greater than 0.100928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5370 % Double Excitation Contribution : 78.4630 % ||T1||/||T2|| : 0.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.096720 | | 5 7 | 1 1 | 55 | | 0.448177 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.852996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.092816 Printed all double excitations greater than 0.177159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.4072 % Double Excitation Contribution : 52.5928 % ||T1||/||T2|| : 0.9494 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 | 25 | | 0.666516 | | 5 7 | 2 1 | 56 | | 0.143794 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.496137 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.421769 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.208053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.137706 Printed all double excitations greater than 0.145042 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= 0.474860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047156 1.283174 2 0.490195 13.338873 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= 0.490195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047055 1.280429 2 0.489740 13.326493 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= 0.489740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047058 1.280509 2 0.489754 13.326871 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.810781200547467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6255 % Double Excitation Contribution : 24.3745 % ||T1||/||T2|| : 1.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.866078 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.470009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.173926 Printed all double excitations greater than 0.098741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9825 % Double Excitation Contribution : 79.0175 % ||T1||/||T2|| : 0.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.099592 | | 5 7 | 1 1 | 55 | | 0.440910 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.854568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.091613 Printed all double excitations greater than 0.177784 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049700 1.352398 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049685 1.352011 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.250849240080896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4572 % Double Excitation Contribution : 23.5428 % ||T1||/||T2|| : 1.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.870849 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.461271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.174880 Printed all double excitations greater than 0.097042 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.893728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0266710357 0.7257558009 2 0.3920733838 10.6688594861 3 0.8815136844 23.9872075531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.273863691510002 @@ 3 2 -198.908461343418224 @@ 3 3 -198.419021042833634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2636 % Double Excitation Contribution (+/-): 0.1252 % / 5.6112 % ||T1||/||T2|| : 4.0537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.965231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.220780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194179 Printed all double excitations greater than 0.047902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7837 % Double Excitation Contribution (+/-): 1.8925 % / 57.3238 % ||T1||/||T2|| : 0.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.162230 | | 5 7 | 1 1 | 55 | | 0.606390 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.733182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.127724 Printed all double excitations greater than 0.153904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9753 % Double Excitation Contribution (+/-): 0.3259 % / 6.6988 % ||T1||/||T2|| : 3.6381 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 | 25 | | -0.817236 | | 5 7 | 2 1 | 56 | | -0.502474 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.106886 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.147309 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.080848 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.087936 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.086955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053008 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= 0.881514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026742 0.727684 2 0.392591 10.682946 3 0.881597 23.989468 Converged root to diff. -0.000083 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.418937954756018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2741 % Double Excitation Contribution (+/-): 0.1252 % / 5.6006 % ||T1||/||T2|| : 4.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.965286 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.220550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194190 Printed all double excitations greater than 0.047858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7639 % Double Excitation Contribution (+/-): 1.8939 % / 57.3421 % ||T1||/||T2|| : 0.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.162432 | | 5 7 | 1 1 | 55 | | 0.606150 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.733254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.127693 Printed all double excitations greater than 0.153930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0289 % Double Excitation Contribution (+/-): 0.3247 % / 6.6465 % ||T1||/||T2|| : 3.6531 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 | 25 | | -0.817423 | | 5 7 | 2 1 | 56 | | -0.502698 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.105787 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.146900 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.080211 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.087756 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.086840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052806 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= 0.392591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029301 0.797314 2 0.410113 11.159754 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= 0.410113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029217 0.795028 2 0.409575 11.145092 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= 0.409575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029218 0.795071 2 0.409590 11.145524 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.890944258083522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6061 % Double Excitation Contribution (+/-): 0.1256 % / 5.2683 % ||T1||/||T2|| : 4.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.967005 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.213245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0484 % Double Excitation Contribution (+/-): 1.9276 % / 58.0240 % ||T1||/||T2|| : 0.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.169044 | | 5 7 | 1 1 | 55 | | 0.597516 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.736173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.126568 Printed all double excitations greater than 0.154857 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030906 0.840994 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.030906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030905 0.840966 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.269629779249897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8000 % Double Excitation Contribution (+/-): 0.1259 % / 5.0742 % ||T1||/||T2|| : 4.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.968008 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.208858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045607 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.041197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0911993498 2.4816605464 2 0.4577223862 12.4552597126 3 0.9793775116 26.6502177545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.209335377479448 @@ 4 2 -198.842812341047278 @@ 4 3 -198.321157215662282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 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 | 17 | | -0.006016 | | 3 2 | 1 1 | 10 | | -0.006016 | | 6 7 | 1 1 | 37 | | 0.006791 | | 6 7 | 4 1 | 40 | | -0.003097 | | 7 6 | 1 1 | 30 | | 0.006791 | | 7 6 | 4 1 | 33 | | -0.003097 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.798738 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.588294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.002870 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0374 % Double Excitation Contribution : 99.9626 % ||T1||/||T2|| : 0.0193 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 | 17 | | -0.010416 | | 3 2 | 1 1 | 10 | | -0.010416 | | 6 7 | 1 1 | 37 | | -0.006868 | | 7 6 | 1 1 | 30 | | -0.006868 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.581772 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.790692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.003868 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1763 % Double Excitation Contribution : 99.8237 % ||T1||/||T2|| : 0.0420 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 | 17 | | 0.028036 | | 3 2 | 1 1 | 10 | | -0.028036 | | 6 7 | 1 1 | 37 | | 0.008608 | | 7 6 | 1 1 | 30 | | -0.008608 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.477857 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.477857 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500037 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.008398 Printed all double excitations greater than 0.199824 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= 0.979378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093354 2.540298 2 0.464095 12.628660 3 0.981603 26.710781 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= 0.981603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093278 2.538224 2 0.463872 12.622597 3 0.981524 26.708636 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.319010382142523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0209 % Double Excitation Contribution : 99.9791 % ||T1||/||T2|| : 0.0144 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 | 17 | | -0.006068 | | 3 2 | 1 1 | 10 | | -0.006068 | | 6 7 | 1 1 | 37 | | 0.006843 | | 6 7 | 4 1 | 40 | | -0.003096 | | 7 6 | 1 1 | 30 | | 0.006843 | | 7 6 | 4 1 | 33 | | -0.003096 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.797712 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.589641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.002888 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0394 % Double Excitation Contribution : 99.9606 % ||T1||/||T2|| : 0.0198 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 | 17 | | -0.010714 | | 3 2 | 1 1 | 10 | | -0.010714 | | 6 7 | 1 1 | 37 | | -0.007096 | | 7 6 | 1 1 | 30 | | -0.007096 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.582710 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.789304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.003968 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1925 % Double Excitation Contribution : 99.8075 % ||T1||/||T2|| : 0.0439 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 | 17 | | 0.029303 | | 3 2 | 1 1 | 10 | | -0.029303 | | 6 7 | 1 1 | 37 | | 0.009062 | | 7 6 | 1 1 | 30 | | -0.009062 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.478271 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.478271 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.499480 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.499480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.008774 Printed all double excitations greater than 0.199807 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= 0.463872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108849 2.961929 2 0.505939 13.767313 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= 0.505939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107724 2.931313 2 0.503113 13.690405 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= 0.503113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107800 2.933389 2 0.503306 13.695648 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= 0.503306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107795 2.933248 2 0.503293 13.695287 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.797242162183977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | 17 | | -0.006443 | | 3 2 | 1 1 | 10 | | -0.006443 | | 6 7 | 1 1 | 37 | | 0.007172 | | 6 7 | 4 1 | 40 | | -0.003089 | | 7 6 | 1 1 | 30 | | 0.007172 | | 7 6 | 4 1 | 33 | | -0.003089 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.791808 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.597255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.003015 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0532 % Double Excitation Contribution : 99.9468 % ||T1||/||T2|| : 0.0231 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 | 17 | | -0.012622 | | 3 2 | 1 1 | 10 | | -0.012622 | | 6 7 | 1 1 | 37 | | -0.008550 | | 7 6 | 1 1 | 30 | | -0.008550 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.587637 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.781031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.004613 Printed all double excitations greater than 0.199947 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117601 3.200099 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117377 3.193995 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117382 3.194135 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.183152434901530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0238 % Double Excitation Contribution : 99.9762 % ||T1||/||T2|| : 0.0154 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 | 17 | | -0.006655 | | 3 2 | 1 1 | 10 | | -0.006655 | | 6 7 | 1 1 | 37 | | 0.007362 | | 7 6 | 1 1 | 30 | | 0.007362 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.788814 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.601047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003088 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 12:00:53 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 4 hours 20 minutes 21 seconds Total wall time used in DALTON: 50 minutes 33 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================