************************************************************************ *************** 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 11:10:26 2019 Host name : nazare070.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 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.75000000 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 1.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000 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: 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 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 32.585580 0.000000 1.000000 0.000000 IC 32.585580 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 15509.28 MHz ( 0.517334 cm-1) @ Nuclear repulsion energy : 23.142857142857 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 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.08 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 -26.383723 -1.642927 -0.793667 Huckel EHT eigenvalues for symmetry : 2 -0.761246 Huckel EHT eigenvalues for symmetry : 3 -0.761246 Huckel EHT eigenvalues for symmetry : 5 -26.382471 -1.526705 -0.640908 Huckel EHT eigenvalues for symmetry : 6 -0.698754 Huckel EHT eigenvalues for symmetry : 7 -0.698754 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:10:26 2019 Host name : nazare070.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 -198.596453815 1.19D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002179 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.643712377 2.24D-01 -4.73D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002810 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.645989832 4.44D-02 -2.28D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002706 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.646165520 1.12D-02 -1.76D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002629 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.646174198 1.16D-03 -8.68D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002626 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.646174282 2.51D-04 -8.33D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002620 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.646174284 6.85D-05 -2.42D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002623 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.646174284 6.74D-06 -2.57D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002622 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.646174284 5.96D-07 -3.92D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.646174284226 5.96D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.45198509 -1.64839224 -0.61898981 0.66859388 0.99886964 1.89195526 2.18676502 3.20217993 3.82874894 7.19387992 7.28915561 8.47050765 8.74185236 8.94890675 12.96615527 22.08097751 2 B3u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931 7.33053331 8.62641131 8.83327988 3 B2u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931 7.33053331 8.62641131 8.83327988 4 B1g 2.18676502 7.28915561 8.74185236 5 B1u -26.45187809 -1.57056080 -0.12034455 0.75635452 1.16940610 2.23135748 2.95040801 3.36104545 4.16703885 7.29660353 7.31021362 8.77305697 9.04583346 9.63083345 13.79955871 22.14561800 6 B2g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723 7.33090790 8.87624273 8.97436172 7 B3g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723 7.33090790 8.87624273 8.97436172 8 Au 2.23135748 7.29660353 8.77305697 E(LUMO) : -0.12034455 au (symmetry 5) - E(HOMO) : -0.61898981 au (symmetry 1) ------------------------------------------ gap : 0.49864525 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.142 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.646174284226 @ Nuclear repulsion: 23.142857142857 @ Electronic energy: -221.789031427083 @ Final gradient norm: 0.000000595590 Date and time (Linux) : Wed Oct 9 11:10:26 2019 Host name : nazare070.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 -0.0036 0.0072 0.0432 -0.0200 0.1319 -0.0000 2 F :s -0.0119 0.6833 0.1080 -0.2034 0.0089 0.5912 -0.0000 3 F :s 0.0038 0.0046 0.0006 -0.5090 0.0694 -0.1923 -0.0000 4 F :s 0.0013 -0.0072 -0.0092 2.0804 -0.0877 0.1151 0.0000 5 F :pz -0.0010 -0.0190 0.6094 0.0058 -0.2489 -0.4458 0.0000 6 F :pz 0.0004 -0.0107 0.0205 -0.0971 -1.0292 0.6078 -0.0000 7 F :pz 0.0003 -0.0008 0.0445 0.1847 0.9402 0.0688 -0.0000 8 F :dxx 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 0.0036 9 F :dyy 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 -0.0036 10 F :dzz 0.0008 0.0006 -0.0013 -0.0497 0.0023 -0.0196 -0.0000 11 F :dxx 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 -0.3544 12 F :dyy 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 0.3544 13 F :dzz 0.0015 0.0039 -0.0113 -0.3757 0.1005 -0.5099 -0.0000 14 F :fxxz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 0.0012 15 F :fyyz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 -0.0012 16 F :fzzz 0.0000 0.0005 0.0003 0.0076 0.0699 -0.0443 0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6780 -0.0158 -0.1163 -0.0000 0.0834 -0.0000 2 F :s 3.0552 -0.1160 -0.3356 -0.0000 0.2200 -0.0000 3 F :s -0.9900 0.0136 0.1181 0.0000 -0.0968 0.0000 4 F :s 0.6959 -0.0779 0.1679 -0.0000 -0.1206 -0.0000 5 F :pz -0.1035 -2.4882 -0.2339 0.0000 0.1842 0.0000 6 F :pz 0.2900 4.2809 -0.0672 -0.0000 1.5617 0.0000 7 F :pz -0.0293 0.1120 0.0711 0.0000 -0.2791 -0.0000 8 F :dxx -0.1470 -0.0060 0.0419 -0.0008 -0.1996 -0.4093 9 F :dyy -0.1470 -0.0060 0.0419 0.0008 -0.1996 0.4093 10 F :dzz -0.1319 0.0197 -0.0038 -0.0000 0.3504 0.0000 11 F :dxx -0.8259 -0.0132 0.0056 -0.0014 0.0738 0.2026 12 F :dyy -0.8259 -0.0132 0.0056 0.0014 0.0738 -0.2026 13 F :dzz -0.7129 0.0925 -0.0019 0.0000 -0.1542 -0.0000 14 F :fxxz -0.0294 -0.3253 0.3180 -0.3535 -0.2368 0.0010 15 F :fyyz -0.0294 -0.3253 0.3180 0.3535 -0.2368 -0.0010 16 F :fzzz -0.0167 -0.3008 -0.1268 0.0000 -0.3191 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082 2 F :px -0.0098 -0.8229 -0.1061 4.0756 -0.0305 0.0000 0.1864 3 F :px -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468 4 F :dxz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 -0.0000 0.8128 5 F :dxz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 0.0000 -0.3835 6 F :fxxx 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225 7 F :fxyy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225 8 F :fxzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473 Orbital 8 1 F :px 0.0298 2 F :px 3.2699 3 F :px -0.4285 4 F :dxz -0.0366 5 F :dxz 0.0107 6 F :fxxx -0.5453 7 F :fxyy -0.5453 8 F :fxzz -0.5487 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082 2 F :py -0.0098 -0.8229 -0.1061 4.0756 -0.0305 -0.0000 0.1864 3 F :py -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468 4 F :dyz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 0.0000 0.8128 5 F :dyz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 -0.0000 -0.3835 6 F :fxxy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225 7 F :fyyy 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225 8 F :fyzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473 Orbital 8 1 F :py 0.0298 2 F :py 3.2699 3 F :py -0.4285 4 F :dyz -0.0366 5 F :dyz 0.0107 6 F :fxxy -0.5453 7 F :fyyy -0.5453 8 F :fyzz -0.5487 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0072 0.0016 0.8186 2 F :dxy 0.7088 0.0028 -0.4053 3 F :fxyz -0.0025 0.7070 -0.0021 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 -0.0011 0.0006 0.0264 -0.0490 0.0000 -0.1052 2 F :s -0.0125 0.7159 -0.1024 -0.1612 -0.3528 0.0000 -0.4931 3 F :s 0.0041 0.0041 -0.0081 -0.3719 -0.4989 -0.0000 -0.1533 4 F :s 0.0008 -0.0042 -0.0177 1.5194 2.8754 -0.0000 1.4660 5 F :pz -0.0008 0.0395 0.7108 -0.1754 0.0623 -0.0000 -0.3072 6 F :pz 0.0000 0.0007 -0.0397 -0.6178 0.7935 0.0000 0.8398 7 F :pz 0.0005 -0.0051 0.1379 0.7284 -1.4908 0.0000 -0.8136 8 F :dxx 0.0010 0.0009 -0.0013 -0.0381 -0.0367 -0.0023 -0.0099 9 F :dyy 0.0010 0.0009 -0.0013 -0.0381 -0.0367 0.0023 -0.0099 10 F :dzz 0.0008 0.0000 -0.0006 -0.0360 -0.0494 -0.0000 0.0081 11 F :dxx 0.0018 0.0017 -0.0063 -0.2598 -0.3696 0.3556 -0.3480 12 F :dyy 0.0018 0.0017 -0.0063 -0.2598 -0.3696 -0.3556 -0.3480 13 F :dzz 0.0016 -0.0006 -0.0008 -0.2738 -0.4013 0.0000 0.3627 14 F :fxxz 0.0001 -0.0002 0.0032 0.0431 -0.0469 0.0002 -0.0685 15 F :fyyz 0.0001 -0.0002 0.0032 0.0431 -0.0469 -0.0002 -0.0685 16 F :fzzz 0.0001 -0.0000 0.0044 0.0429 -0.0521 -0.0000 -0.0536 Orbital 8 9 10 11 12 1 F :s 0.6057 0.0690 -0.0000 0.1069 -0.0000 2 F :s 2.8016 0.4560 -0.0000 0.3302 -0.0000 3 F :s -1.0357 -0.2496 0.0000 -0.1493 0.0000 4 F :s 1.4875 0.9604 0.0000 0.0681 0.0000 5 F :pz 0.5470 -2.4512 -0.0000 0.0878 0.0000 6 F :pz -0.8273 3.9251 0.0000 0.3910 -0.0000 7 F :pz -0.3976 -0.1113 -0.0000 -0.1703 0.0000 8 F :dxx -0.1394 -0.0175 0.0049 -0.0597 0.4100 9 F :dyy -0.1394 -0.0175 -0.0049 -0.0597 -0.4100 10 F :dzz -0.1345 -0.0324 0.0000 0.0364 0.0000 11 F :dxx -0.8952 -0.2609 -0.0017 -0.0470 -0.2062 12 F :dyy -0.8952 -0.2609 0.0017 -0.0470 0.2062 13 F :dzz -0.7578 -0.2540 -0.0000 -0.0482 -0.0000 14 F :fxxz 0.0674 -0.2516 -0.3536 0.1926 0.0046 15 F :fyyz 0.0674 -0.2516 0.3536 0.1926 -0.0046 16 F :fzzz 0.0638 -0.2764 -0.0000 -0.2528 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7314 -0.1966 0.0860 -2.4921 0.0251 -0.0000 -0.0450 2 F :px -0.0081 -0.9205 0.0037 4.1450 -0.1296 0.0000 -0.8480 3 F :px -0.0062 1.1339 -0.1841 0.0749 0.0374 -0.0000 0.0899 4 F :dxz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895 5 F :dxz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231 6 F :fxxx 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585 7 F :fxyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585 8 F :fxzz 0.0018 0.0634 0.0063 -0.2926 0.4615 -0.0000 0.1185 Orbital 8 1 F :px -0.0687 2 F :px 3.3653 3 F :px -0.5063 4 F :dxz -0.2410 5 F :dxz 0.1473 6 F :fxxx -0.5415 7 F :fxyy -0.5415 8 F :fxzz -0.5444 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7314 -0.1966 0.0860 -2.4921 0.0251 0.0000 -0.0450 2 F :py -0.0081 -0.9205 0.0037 4.1450 -0.1296 -0.0000 -0.8480 3 F :py -0.0062 1.1339 -0.1841 0.0749 0.0374 0.0000 0.0899 4 F :dyz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895 5 F :dyz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231 6 F :fxxy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585 7 F :fyyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585 8 F :fyzz 0.0018 0.0634 0.0063 -0.2926 0.4615 0.0000 0.1185 Orbital 8 1 F :py -0.0687 2 F :py 3.3653 3 F :py -0.5063 4 F :dyz -0.2410 5 F :dyz 0.1473 6 F :fxxy -0.5415 7 F :fyyy -0.5415 8 F :fyzz -0.5444 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0046 -0.0098 -0.8199 2 F :dxy 0.7113 0.0035 0.4124 3 F :fxyz 0.0003 0.7071 -0.0092 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:10:26 2019 Host name : nazare070.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 : -199.2571273386651853 Iter. 1: Coupled cluster CC2 energy : -199.2571091328563853 Iter. 2: Coupled cluster CC2 energy : -199.2709403622132243 Iter. 3: Coupled cluster CC2 energy : -199.2757668389953096 Iter. 4: Coupled cluster CC2 energy : -199.2757521891377337 Iter. 5: Coupled cluster CC2 energy : -199.2757446851819054 Iter. 6: Coupled cluster CC2 energy : -199.2757550192104645 Iter. 7: Coupled cluster CC2 energy : -199.2757575756834854 Iter. 8: Coupled cluster CC2 energy : -199.2757572448057033 Iter. 9: Coupled cluster CC2 energy : -199.2757572273401365 Iter. 10: Coupled cluster CC2 energy : -199.2757572458370987 Iter. 11: Coupled cluster CC2 energy : -199.2757572390765688 CC2 energy converged to within 0.10D-07 is -199.275757239077 Final 2-norm of the CC vector function: 2.07984843D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6461742842 Total MP2 energy: -199.2571273387 Total CC2 energy: -199.2757572391 +--------------------------------------------+ ! 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 0.8334808630 22.6801679944 2 0.9603265462 26.1318146144 3 1.0083964180 27.4398623663 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.442276376089893 @@ 1 2 -198.315430692925020 @@ 1 3 -198.267360821072430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3006 % Double Excitation Contribution : 39.6994 % ||T1||/||T2|| : 1.2324 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 | | -0.253073 | | 5 5 | 1 2 | 68 | | -0.706421 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.211031 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.566200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.155307 Printed all double excitations greater than 0.126015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0373 % Double Excitation Contribution : 20.9627 % ||T1||/||T2|| : 1.9417 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 | | 0.510086 | | 1 1 | 2 3 | 28 | | -0.299419 | | 5 5 | 1 2 | 68 | | 0.626909 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.231504 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.349535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.177806 Printed all double excitations greater than 0.091570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4369 % Double Excitation Contribution : 13.5631 % ||T1||/||T2|| : 2.5245 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 | | 0.335732 | | 2 2 | 1 1 | 40 | | -0.532805 | | 3 3 | 1 1 | 47 | | -0.532805 | | 6 6 | 1 1 | 82 | | 0.298451 | | 7 7 | 1 1 | 89 | | 0.298451 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.121600 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.121600 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.186009 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.186009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.185943 Printed all double excitations greater than 0.073656 -------------------------- 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 0.8203760351 22.3235674882 2 0.9405620827 25.5939962043 3 0.9708973481 26.4194607681 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.455381203961224 @@ 1 2 -198.335195156425613 @@ 1 3 -198.304859890957289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0695 % Double Excitation Contribution (+/-): 0.2818 % / 1.6487 % ||T1||/||T2|| : 7.1274 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 | | 0.972102 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.083919 | | 1 5 5 1 | 2 1 2 3 | 71 29 | (-) 12712 | -0.029562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0167 % Double Excitation Contribution (+/-): 1.3000 % / 1.6833 % ||T1||/||T2|| : 5.7026 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 | | 0.673671 | | 3 3 | 1 1 | 47 | | 0.673688 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.068284 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.068286 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.078459 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.078462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6981 % Double Excitation Contribution (+/-): 1.8236 % / 2.4783 % ||T1||/||T2|| : 4.7165 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 | | -0.691121 | | 3 3 | 1 1 | 47 | | 0.691097 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.081965 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.081964 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.089565 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.089565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041482 ******************************************************************************* -------------------------- 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 0.0639517115 1.7402145917 2 0.8715570902 23.7162748432 3 0.9393703738 25.5615681577 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.211805527606685 @@ 2 2 -198.404200148846286 @@ 2 3 -198.336386865246681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0340 % Double Excitation Contribution : 8.9660 % ||T1||/||T2|| : 3.1864 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 | | 0.950591 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.252620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190823 Printed all double excitations greater than 0.059887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6387 % Double Excitation Contribution : 14.3613 % ||T1||/||T2|| : 2.4420 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 | | -0.843411 | | 5 6 | 2 1 | 53 | | 0.367787 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.116693 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.164556 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.266515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.185082 Printed all double excitations greater than 0.075793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0254 % Double Excitation Contribution : 6.9746 % ||T1||/||T2|| : 3.6521 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 | | 0.419185 | | 5 6 | 2 1 | 53 | | 0.863533 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.173182 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.087369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052819 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0329491917 0.8965931146 2 0.8547370671 23.2585787312 3 0.9105337842 24.7768846386 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.242808047383704 @@ 2 2 -198.421020171980615 @@ 2 3 -198.365223454854998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8399 % Double Excitation Contribution (+/-): 0.3441 % / 1.8160 % ||T1||/||T2|| : 6.7301 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 | | 0.983926 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.106969 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8164 % Double Excitation Contribution (+/-): 1.9923 % / 3.1913 % ||T1||/||T2|| : 4.2769 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 | | 0.956005 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.117447 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.072209 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.052073 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.052834 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.128695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3039 % Double Excitation Contribution (+/-): 1.4645 % / 2.2316 % ||T1||/||T2|| : 5.1044 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 | | 0.962936 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.099663 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.106806 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.039228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038451 ******************************************************************************* -------------------------- 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 0.0639517115 1.7402145917 2 0.8715570902 23.7162748432 3 0.9393703738 25.5615681577 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.211805527606685 @@ 3 2 -198.404200148846286 @@ 3 3 -198.336386865246681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0340 % Double Excitation Contribution : 8.9660 % ||T1||/||T2|| : 3.1864 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 | | 0.950591 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.252620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190823 Printed all double excitations greater than 0.059887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6387 % Double Excitation Contribution : 14.3613 % ||T1||/||T2|| : 2.4420 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 | | -0.843411 | | 5 7 | 2 1 | 56 | | 0.367787 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.116693 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.164556 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.266515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.185082 Printed all double excitations greater than 0.075793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0254 % Double Excitation Contribution : 6.9746 % ||T1||/||T2|| : 3.6521 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 | | 0.419185 | | 5 7 | 2 1 | 56 | | 0.863533 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.173182 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.087369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052819 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0329491917 0.8965931146 2 0.8547370671 23.2585787312 3 0.9105337842 24.7768846386 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.242808047383733 @@ 3 2 -198.421020171980615 @@ 3 3 -198.365223454854998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8399 % Double Excitation Contribution (+/-): 0.3441 % / 1.8160 % ||T1||/||T2|| : 6.7301 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 | | 0.983926 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.106969 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8164 % Double Excitation Contribution (+/-): 1.9923 % / 3.1913 % ||T1||/||T2|| : 4.2769 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 | | 0.956005 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.117447 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.072209 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.052073 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.052834 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.128695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3039 % Double Excitation Contribution (+/-): 1.4645 % / 2.2316 % ||T1||/||T2|| : 5.1044 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 | | 0.962936 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.099663 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.106806 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.039228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038451 ******************************************************************************* -------------------------- 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 0.9864975367 26.8439634933 2 0.9875756604 26.8733007328 3 1.1104901252 30.2179734570 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.289259702376341 @@ 4 2 -198.288181578630457 @@ 4 3 -198.165267113920265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7725 % Double Excitation Contribution : 11.2275 % ||T1||/||T2|| : 2.8119 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 | | -0.659684 | | 3 2 | 1 1 | 10 | | 0.659279 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.089613 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.089554 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.185931 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.185815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188438 Printed all double excitations greater than 0.067015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2546 % Double Excitation Contribution : 11.7454 % ||T1||/||T2|| : 2.7412 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 | | 0.654380 | | 3 2 | 1 1 | 10 | | 0.654750 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.093322 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.093374 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.187316 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.187419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.187888 Printed all double excitations greater than 0.068543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9995 % Double Excitation Contribution : 7.0005 % ||T1||/||T2|| : 3.6448 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 | | -0.662527 | | 7 6 | 1 1 | 30 | | 0.662499 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.144304 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.144296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192873 Printed all double excitations greater than 0.052917 ******************************************************************************* -------------------------- 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 0.9708967177 26.4194436134 2 0.9864237452 26.8419555251 3 1.0881635191 29.6104356027 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.304860521382807 @@ 4 2 -198.289333493853974 @@ 4 3 -198.187593719932693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6981 % Double Excitation Contribution (+/-): 1.8236 % / 2.4783 % ||T1||/||T2|| : 4.7165 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 | | 0.691110 | | 3 2 | 1 1 | 10 | | 0.691108 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.081965 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.081965 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.089566 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.089565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7326 % Double Excitation Contribution (+/-): 2.2334 % / 3.0340 % ||T1||/||T2|| : 4.2408 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 | | -0.681228 | | 3 2 | 1 1 | 10 | | 0.681196 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.088191 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.088193 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.046309 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.046309 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.096021 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.096018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2157 % Double Excitation Contribution (+/-): 1.6066 % / 2.1777 % ||T1||/||T2|| : 5.0423 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 | | -0.689513 | | 7 6 | 1 1 | 30 | | -0.689435 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.072629 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.079013 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.072619 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.079002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038907 ******************************************************************************* -------------------------- 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 0.4515641294 12.2876850205 2 0.9408667520 25.6022866780 3 0.9552403281 25.9934115795 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.824193109676230 @@ 5 2 -198.334890487116269 @@ 5 3 -198.320516911024527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4914 % Double Excitation Contribution : 3.5086 % ||T1||/||T2|| : 5.2442 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 | | 0.936859 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.052647 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.061928 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.067559 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.052073 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.052073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5469 % Double Excitation Contribution : 16.4531 % ||T1||/||T2|| : 2.2534 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 | | 0.864937 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.335420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.182808 Printed all double excitations greater than 0.081125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0198 % Double Excitation Contribution : 9.9802 % ||T1||/||T2|| : 3.0033 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 | | -0.668298 | | 3 7 | 1 1 | 90 | | 0.668298 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.169812 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.169812 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.083134 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.083134 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068272 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.189758 Printed all double excitations greater than 0.063183 ******************************************************************************* -------------------------- 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 0.0506870120 1.3792637567 2 0.8876632266 24.1545451072 3 0.9127520179 24.8372458477 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.225070227124547 @@ 5 2 -198.388094012508191 @@ 5 3 -198.363005221170397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5348 % Double Excitation Contribution (+/-): 0.1097 % / 0.3555 % ||T1||/||T2|| : 14.6281 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 | | 0.990881 | +-----------------------------------------------------------------------------+ | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9248 % Double Excitation Contribution (+/-): 0.3724 % / 1.7029 % ||T1||/||T2|| : 6.8693 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 | | 0.233834 | | 3 7 | 1 1 | 90 | | 0.233834 | | 5 1 | 1 2 | 15 | | 0.916581 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.082091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0962 % Double Excitation Contribution (+/-): 1.2040 % / 1.6998 % ||T1||/||T2|| : 5.7825 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 | | 0.637126 | | 3 7 | 1 1 | 90 | | 0.637126 | | 5 1 | 1 2 | 15 | | -0.347718 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.070242 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.070242 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.062770 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.062770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034081 ******************************************************************************* -------------------------- 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 0.1016060842 2.7648421962 2 0.8405898302 22.8736128324 3 0.9646544072 26.2495817051 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.174151154842093 @@ 6 2 -198.435167408882677 @@ 6 3 -198.311102831840202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6784 % Double Excitation Contribution : 10.3216 % ||T1||/||T2|| : 2.9476 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 | | 0.943672 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.275678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189397 Printed all double excitations greater than 0.064254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3658 % Double Excitation Contribution : 11.6342 % ||T1||/||T2|| : 2.7560 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 | | 0.921253 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.239732 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.117160 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.119761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188006 Printed all double excitations greater than 0.068218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9712 % Double Excitation Contribution : 10.0288 % ||T1||/||T2|| : 2.9952 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 | | 0.202801 | | 5 2 | 2 1 | 23 | | 0.918061 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.097823 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.231588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.189706 Printed all double excitations greater than 0.063337 ******************************************************************************* -------------------------- 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 0.0785739916 2.1381070730 2 0.8231054808 22.3978394832 3 0.9457627066 25.7355123804 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.197183247524521 @@ 6 2 -198.452651758281235 @@ 6 3 -198.329994532488286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6322 % Double Excitation Contribution (+/-): 0.3251 % / 2.0428 % ||T1||/||T2|| : 6.4213 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 | | 0.983184 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.116273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5344 % Double Excitation Contribution (+/-): 1.6817 % / 2.7839 % ||T1||/||T2|| : 4.6253 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 | | 0.965586 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.116196 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.070858 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.045415 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.045963 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.106860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6051 % Double Excitation Contribution (+/-): 1.7485 % / 2.6465 % ||T1||/||T2|| : 4.6641 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 | | 0.968791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.046219 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.110635 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.119357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041928 ******************************************************************************* -------------------------- 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 0.1016060842 2.7648421962 2 0.8405898302 22.8736128324 3 0.9646544072 26.2495817051 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.174151154842093 @@ 7 2 -198.435167408882677 @@ 7 3 -198.311102831840202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6784 % Double Excitation Contribution : 10.3216 % ||T1||/||T2|| : 2.9476 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 | | 0.943672 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.275678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189397 Printed all double excitations greater than 0.064254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3658 % Double Excitation Contribution : 11.6342 % ||T1||/||T2|| : 2.7560 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 | | 0.921253 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.239732 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.117160 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.119761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188006 Printed all double excitations greater than 0.068218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9712 % Double Excitation Contribution : 10.0288 % ||T1||/||T2|| : 2.9952 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 | | 0.202801 | | 5 3 | 2 1 | 26 | | 0.918061 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.097823 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.231588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.189706 Printed all double excitations greater than 0.063337 ******************************************************************************* -------------------------- 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 0.0785739916 2.1381070730 2 0.8231054808 22.3978394832 3 0.9457627066 25.7355123804 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.197183247524492 @@ 7 2 -198.452651758281235 @@ 7 3 -198.329994532488257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6322 % Double Excitation Contribution (+/-): 0.3251 % / 2.0428 % ||T1||/||T2|| : 6.4213 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 | | 0.983184 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.116273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5344 % Double Excitation Contribution (+/-): 1.6817 % / 2.7839 % ||T1||/||T2|| : 4.6253 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 | | 0.965586 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.116196 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.070858 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.045415 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.045963 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.106860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6051 % Double Excitation Contribution (+/-): 1.7485 % / 2.6465 % ||T1||/||T2|| : 4.6641 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 | | 0.968791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.046219 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.110635 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.119357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041928 ******************************************************************************* -------------------------- 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 1.14247177D+00 2.44449300D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.95420865 2 0.95526133 3 1.14247177 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.444493D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 1.14267362D+00 7.54903483D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.95426620 2 0.95524416 3 1.14267362 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 7.549035D-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 0.9542684370 25.9669650787 2 0.9552401639 25.9934071136 3 1.1423785287 31.0857010585 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.321488802075265 @@ 8 2 -198.320517075143698 @@ 8 3 -198.133378710347017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2485 % Double Excitation Contribution : 9.7515 % ||T1||/||T2|| : 3.0422 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 | | -0.669747 | | 3 6 | 1 1 | 30 | | 0.669695 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.168938 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.168953 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.081506 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.081511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0197 % Double Excitation Contribution : 9.9803 % ||T1||/||T2|| : 3.0033 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 | | 0.668165 | | 3 6 | 1 1 | 30 | | 0.668429 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.169845 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.169781 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.083153 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.083116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.189757 Printed all double excitations greater than 0.063183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2167 % Double Excitation Contribution : 8.7833 % ||T1||/||T2|| : 3.2226 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 | | -0.664660 | | 7 2 | 1 1 | 10 | | 0.663898 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.161863 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.162055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059273 ******************************************************************************* -------------------------- 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 0.9379099827 25.5218288936 2 0.9547433870 25.9798891250 3 1.1218339085 30.5266535026 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.337847256375994 @@ 8 2 -198.321013852097053 @@ 8 3 -198.153923330625958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1598 % Double Excitation Contribution (+/-): 1.6170 % / 2.2232 % ||T1||/||T2|| : 5.0041 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 | | 0.692564 | | 3 6 | 1 1 | 30 | | 0.692547 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.082266 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.082268 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.075733 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.075735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5334 % Double Excitation Contribution (+/-): 1.8871 % / 2.5795 % ||T1||/||T2|| : 4.6247 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 | | -0.689042 | | 3 6 | 1 1 | 30 | | 0.689127 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.086936 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.086927 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.080202 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.080194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6862 % Double Excitation Contribution (+/-): 1.7976 % / 2.5163 % ||T1||/||T2|| : 4.7097 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 | | 0.688449 | | 7 2 | 1 1 | 10 | | 0.688438 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.078569 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.086020 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.078573 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.086024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 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 : -199.2757572390765688 Iter. 1: Coupled cluster CCSD energy : -199.2315544101702471 Iter. 2: Coupled cluster CCSD energy : -199.2447290321785260 Iter. 3: Coupled cluster CCSD energy : -199.2589321486138658 Iter. 4: Coupled cluster CCSD energy : -199.2605367602498347 Iter. 5: Coupled cluster CCSD energy : -199.2608454110753655 Iter. 6: Coupled cluster CCSD energy : -199.2609186526411520 Iter. 7: Coupled cluster CCSD energy : -199.2609323315763845 Iter. 8: Coupled cluster CCSD energy : -199.2608798414420335 Iter. 9: Coupled cluster CCSD energy : -199.2608747400496156 Iter. 10: Coupled cluster CCSD energy : -199.2608750177254819 Iter. 11: Coupled cluster CCSD energy : -199.2608736425096652 Iter. 12: Coupled cluster CCSD energy : -199.2608743448458597 Iter. 13: Coupled cluster CCSD energy : -199.2608737297375399 Iter. 14: Coupled cluster CCSD energy : -199.2608738830084576 Iter. 15: Coupled cluster CCSD energy : -199.2608738952504552 Iter. 16: Coupled cluster CCSD energy : -199.2608739978697372 Iter. 17: Coupled cluster CCSD energy : -199.2608740145951742 Iter. 18: Coupled cluster CCSD energy : -199.2608740105880258 CCSD energy converged to within 0.10D-07 is -199.260874010588 Final 2-norm of the CC vector function: 3.27427508D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6461742842 Total RSTAR energy: -199.2757572391 Total CCSD energy: -199.2608740106 +--------------------------------------------+ ! 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 0.2230133193 6.0685011163 2 0.5759873677 15.6734135614 3 0.7653862272 20.8272186972 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.037860691254281 @@ 1 2 -198.684886642932440 @@ 1 3 -198.495487783394964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0803 % Double Excitation Contribution : 99.9197 % ||T1||/||T2|| : 0.0283 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 | | 0.012090 | | 3 3 | 1 1 | 47 | | 0.012090 | | 5 5 | 1 2 | 68 | | 0.010579 | | 6 6 | 1 1 | 82 | | -0.012461 | | 7 7 | 1 1 | 89 | | -0.012461 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.533437 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.533437 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.448270 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.448270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.005667 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9526 % Double Excitation Contribution : 89.0474 % ||T1||/||T2|| : 0.3507 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 | | 0.082300 | | 1 1 | 2 3 | 28 | | -0.205321 | | 1 1 | 3 3 | 29 | | -0.078381 | | 5 5 | 1 2 | 68 | | -0.227467 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.891166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.066189 Printed all double excitations greater than 0.188730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9896 % Double Excitation Contribution : 97.0104 % ||T1||/||T2|| : 0.1755 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 | | -0.053136 | | 1 1 | 2 3 | 28 | | 0.059136 | | 2 2 | 1 1 | 40 | | 0.038679 | | 3 3 | 1 1 | 47 | | 0.038679 | | 5 5 | 1 2 | 68 | | -0.139201 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.391040 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.391040 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.260873 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.463552 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.463552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.034581 Printed all double excitations greater than 0.196988 -------------------------- 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 0.8051566512 21.9094269858 2 0.9576311090 26.0584680393 3 0.9949053555 27.0727518820 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.455717359360364 @@ 1 2 -198.303242901554341 @@ 1 3 -198.265968655053797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4829 % Double Excitation Contribution (+/-): 0.1425 % / 3.3746 % ||T1||/||T2|| : 5.2376 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 | | 0.963775 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.144529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1116 % Double Excitation Contribution (+/-): 0.3227 % / 1.5657 % ||T1||/||T2|| : 7.2080 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 | | 0.608651 | | 3 3 | 1 1 | 47 | | 0.608651 | | 6 6 | 1 1 | 82 | | 0.311340 | | 7 7 | 1 1 | 89 | | 0.311340 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.049494 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.049494 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.049487 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049487 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.029300 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.029300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7516 % Double Excitation Contribution (+/-): 0.1874 % / 2.0610 % ||T1||/||T2|| : 6.5936 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 | | 0.971376 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.104693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029989 ******************************************************************************* -------------------------- 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 0.0492891956 1.3412272397 2 0.5854135992 15.9299143700 3 0.9363532516 25.4794680853 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.211584814955984 @@ 2 2 -198.675460411373052 @@ 2 3 -198.324520758996215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8745 % Double Excitation Contribution : 17.1255 % ||T1||/||T2|| : 2.1998 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 | | 0.906799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.387811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.182071 Printed all double excitations greater than 0.082766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6240 % Double Excitation Contribution : 83.3760 % ||T1||/||T2|| : 0.4465 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 | | -0.124006 | | 5 6 | 1 1 | 52 | | 0.377787 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.874168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.081545 Printed all double excitations greater than 0.182621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0349 % Double Excitation Contribution : 7.9651 % ||T1||/||T2|| : 3.3992 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 | | 0.879358 | | 5 6 | 2 1 | 53 | | 0.378600 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.066051 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.097501 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.072667 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.159246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056445 ******************************************************************************* -------------------------- 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 0.0255607157 0.6955424555 2 0.5095122114 13.8645325431 3 0.8900781448 24.2202583739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.235313294891910 @@ 2 2 -198.751361799223361 @@ 2 3 -198.370795865829137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3812 % Double Excitation Contribution (+/-): 0.1291 % / 3.4897 % ||T1||/||T2|| : 5.1608 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 | | 0.976080 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.169051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7652 % Double Excitation Contribution (+/-): 1.9964 % / 64.2384 % ||T1||/||T2|| : 0.7140 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 | | -0.218943 | | 5 6 | 1 1 | 52 | | 0.517275 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.769860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.116216 Printed all double excitations greater than 0.162770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5092 % Double Excitation Contribution (+/-): 0.2674 % / 2.2234 % ||T1||/||T2|| : 6.2568 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 | | 0.839964 | | 5 6 | 2 1 | 53 | | 0.509286 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.074235 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.050323 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.066352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031565 ******************************************************************************* -------------------------- 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 0.0492891956 1.3412272397 2 0.5854135992 15.9299143700 3 0.9363532516 25.4794680853 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.211584814955955 @@ 3 2 -198.675460411373052 @@ 3 3 -198.324520758996215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8745 % Double Excitation Contribution : 17.1255 % ||T1||/||T2|| : 2.1998 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 | | 0.906799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.387811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.182071 Printed all double excitations greater than 0.082766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6240 % Double Excitation Contribution : 83.3760 % ||T1||/||T2|| : 0.4465 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 | | -0.124006 | | 5 7 | 1 1 | 55 | | 0.377787 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.874168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.081545 Printed all double excitations greater than 0.182621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0349 % Double Excitation Contribution : 7.9651 % ||T1||/||T2|| : 3.3992 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 | | 0.879358 | | 5 7 | 2 1 | 56 | | 0.378600 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.066051 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.097501 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.072667 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.159246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056445 ******************************************************************************* -------------------------- 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 0.0255607157 0.6955424555 2 0.5095122114 13.8645325431 3 0.8900781448 24.2202583739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.235313294891881 @@ 3 2 -198.751361799223361 @@ 3 3 -198.370795865829137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3812 % Double Excitation Contribution (+/-): 0.1291 % / 3.4897 % ||T1||/||T2|| : 5.1608 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 | | 0.976080 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.169051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7652 % Double Excitation Contribution (+/-): 1.9964 % / 64.2384 % ||T1||/||T2|| : 0.7140 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 | | -0.218943 | | 5 7 | 1 1 | 55 | | 0.517275 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.769860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.116216 Printed all double excitations greater than 0.162770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5092 % Double Excitation Contribution (+/-): 0.2674 % / 2.2234 % ||T1||/||T2|| : 6.2568 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 | | 0.839964 | | 5 7 | 2 1 | 56 | | 0.509286 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.074235 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.050323 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.066352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031565 ******************************************************************************* -------------------------- 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 0.2213768639 6.0239708999 2 0.7139664899 19.4280164700 3 1.0374280093 28.2298521525 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.039497146646511 @@ 4 2 -198.546907520678957 @@ 4 3 -198.223446001240063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0342 % Double Excitation Contribution : 99.9658 % ||T1||/||T2|| : 0.0185 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 | | -0.008617 | | 3 2 | 1 1 | 10 | | -0.008617 | | 6 7 | 1 1 | 37 | | 0.008710 | | 7 6 | 1 1 | 30 | | 0.008710 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.765943 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.630868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.003701 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2007 % Double Excitation Contribution : 99.7993 % ||T1||/||T2|| : 0.0448 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 | | -0.025096 | | 3 2 | 1 1 | 10 | | -0.025096 | | 6 7 | 1 1 | 37 | | -0.018114 | | 7 6 | 1 1 | 30 | | -0.018114 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.605156 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.739947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.008960 Printed all double excitations greater than 0.199799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9670 % Double Excitation Contribution : 7.0330 % ||T1||/||T2|| : 3.6357 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 | | -0.651892 | | 3 2 | 1 1 | 10 | | 0.651894 | | 6 7 | 1 1 | 37 | | -0.197818 | | 7 6 | 1 1 | 30 | | 0.197818 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.080083 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.080082 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.127799 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.127800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.192839 Printed all double excitations greater than 0.053040 ******************************************************************************* -------------------------- 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 0.2193476970 5.9687544584 2 0.6294099180 17.1271151056 3 1.0055240043 27.3617000139 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.041526313597785 @@ 4 2 -198.631464092538295 @@ 4 3 -198.255350006268429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1322 % Double Excitation Contribution (+/-): 0.0563 % / 99.8115 % ||T1||/||T2|| : 0.0364 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 | | -0.016201 | | 3 2 | 1 1 | 10 | | 0.016201 | | 6 7 | 1 1 | 37 | | 0.017690 | | 7 6 | 1 1 | 30 | | -0.017690 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.779573 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.612501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.007271 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5903 % Double Excitation Contribution (+/-): 0.0926 % / 99.3170 % ||T1||/||T2|| : 0.0771 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 | | -0.043153 | | 3 2 | 1 1 | 10 | | 0.043153 | | 6 7 | 1 1 | 37 | | -0.030310 | | 7 6 | 1 1 | 30 | | 0.030310 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.585322 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.753063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.015367 Printed all double excitations greater than 0.199409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9097 % Double Excitation Contribution (+/-): 0.2308 % / 1.8594 % ||T1||/||T2|| : 6.8440 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 | | 0.647212 | | 3 2 | 1 1 | 10 | | 0.647212 | | 6 7 | 1 1 | 37 | | 0.263479 | | 7 6 | 1 1 | 30 | | 0.263479 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.049839 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.049839 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.059684 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.059684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028915 ******************************************************************************* -------------------------- 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 0.4511142294 12.2754426199 2 0.7516339253 20.4529995258 3 0.8991200428 24.4663009342 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.809759781148784 @@ 5 2 -198.509240085316975 @@ 5 3 -198.361753967837217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8175 % Double Excitation Contribution : 8.1825 % ||T1||/||T2|| : 3.3498 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 | | 0.909569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.092272 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.127160 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.122621 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.122621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7604 % Double Excitation Contribution : 93.2396 % ||T1||/||T2|| : 0.2693 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 | | 0.220461 | | 5 1 | 1 3 | 29 | | 0.129905 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.638986 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.638986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.052001 Printed all double excitations greater than 0.193121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0360 % Double Excitation Contribution : 33.9640 % ||T1||/||T2|| : 1.3944 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 | | 0.785443 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.479615 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.161551 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.161551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.162525 Printed all double excitations greater than 0.116557 ******************************************************************************* -------------------------- 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 0.0291936806 0.7944004604 2 0.2266649453 6.1678669146 3 0.8680143137 23.6198709885 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.231680329947068 @@ 5 2 -199.034209065246671 @@ 5 3 -198.392859696936597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5468 % Double Excitation Contribution (+/-): 0.0986 % / 0.3546 % ||T1||/||T2|| : 14.8213 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 | | 0.990952 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.014260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.013463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2023 % Double Excitation Contribution (+/-): 0.0555 % / 99.7422 % ||T1||/||T2|| : 0.0450 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 | | -0.020148 | | 3 7 | 1 1 | 90 | | -0.020148 | | 5 1 | 1 2 | 15 | | -0.009132 | | 5 1 | 1 3 | 29 | | -0.022464 | | 6 2 | 1 1 | 43 | | 0.014868 | | 7 3 | 1 1 | 50 | | 0.014868 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.701090 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.701090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.008995 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4555 % Double Excitation Contribution (+/-): 0.1354 % / 4.4091 % ||T1||/||T2|| : 4.5831 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 | | 0.953987 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.173119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042636 ******************************************************************************* -------------------------- 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 0.0751458603 2.0448228758 2 0.5576403372 15.1741654669 3 0.8974306320 24.4203297296 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.185728150311206 @@ 6 2 -198.703233673375394 @@ 6 3 -198.363443378570594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7050 % Double Excitation Contribution : 22.2950 % ||T1||/||T2|| : 1.8669 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 | | 0.878204 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.449174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.176301 Printed all double excitations greater than 0.094435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1582 % Double Excitation Contribution : 77.8418 % ||T1||/||T2|| : 0.5335 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 | | -0.126764 | | 5 2 | 1 1 | 22 | | 0.444466 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.094145 Printed all double excitations greater than 0.176456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3124 % Double Excitation Contribution : 7.6876 % ||T1||/||T2|| : 3.4652 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 | | 0.935648 | | 5 2 | 2 1 | 23 | | 0.195500 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.160325 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.076420 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.058532 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.082704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055453 ******************************************************************************* -------------------------- 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 0.0641090222 1.7444952337 2 0.4751910683 12.9306067330 3 0.8661497589 23.5691338720 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.196764988413122 @@ 6 2 -198.785682942274605 @@ 6 3 -198.394724251717804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0757 % Double Excitation Contribution (+/-): 0.1085 % / 4.8157 % ||T1||/||T2|| : 4.3940 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 | | 0.969877 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.205354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3089 % Double Excitation Contribution (+/-): 1.4715 % / 55.2196 % ||T1||/||T2|| : 0.8740 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 | | -0.220250 | | 5 2 | 1 1 | 22 | | 0.602978 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.710702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.131619 Printed all double excitations greater than 0.150587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7165 % Double Excitation Contribution (+/-): 0.3487 % / 1.9348 % ||T1||/||T2|| : 6.5416 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 | | 0.931973 | | 5 2 | 2 1 | 23 | | 0.311536 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.074631 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.032285 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038968 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.038362 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.056147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030222 ******************************************************************************* -------------------------- 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 0.0751458603 2.0448228758 2 0.5576403372 15.1741654669 3 0.8974306320 24.4203297296 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.185728150311206 @@ 7 2 -198.703233673375394 @@ 7 3 -198.363443378570565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7050 % Double Excitation Contribution : 22.2950 % ||T1||/||T2|| : 1.8669 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 | | 0.878204 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.449174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.176301 Printed all double excitations greater than 0.094435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1582 % Double Excitation Contribution : 77.8418 % ||T1||/||T2|| : 0.5335 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 | | -0.126764 | | 5 3 | 1 1 | 25 | | 0.444466 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.094145 Printed all double excitations greater than 0.176456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3124 % Double Excitation Contribution : 7.6876 % ||T1||/||T2|| : 3.4652 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 | | 0.935648 | | 5 3 | 2 1 | 26 | | 0.195500 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.160325 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.076420 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.058532 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.082704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055453 ******************************************************************************* -------------------------- 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 0.0641090222 1.7444952337 2 0.4751910683 12.9306067330 3 0.8661497589 23.5691338720 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.196764988413094 @@ 7 2 -198.785682942274576 @@ 7 3 -198.394724251717804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0757 % Double Excitation Contribution (+/-): 0.1085 % / 4.8157 % ||T1||/||T2|| : 4.3940 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 | | 0.969877 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.205354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3089 % Double Excitation Contribution (+/-): 1.4715 % / 55.2196 % ||T1||/||T2|| : 0.8740 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 | | -0.220250 | | 5 3 | 1 1 | 25 | | 0.602978 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.710702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.131619 Printed all double excitations greater than 0.150587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7165 % Double Excitation Contribution (+/-): 0.3487 % / 1.9348 % ||T1||/||T2|| : 6.5416 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 | | 0.931973 | | 5 3 | 2 1 | 26 | | 0.311536 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.074631 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.032285 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038968 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.038362 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.056147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030222 ******************************************************************************* -------------------------- 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 0.2245934199 6.1114978388 2 0.7090126141 19.2932146526 3 1.0033918312 27.3036806322 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.036280590728097 @@ 8 2 -198.551861396466109 @@ 8 3 -198.257482179377433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0362 % Double Excitation Contribution : 99.9638 % ||T1||/||T2|| : 0.0190 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 | | -0.010203 | | 3 6 | 1 1 | 30 | | 0.010203 | | 6 3 | 1 1 | 17 | | 0.007460 | | 7 2 | 1 1 | 10 | | -0.007460 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701874 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.003805 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2143 % Double Excitation Contribution : 99.7857 % ||T1||/||T2|| : 0.0463 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 | | -0.026679 | | 3 6 | 1 1 | 30 | | -0.026679 | | 6 3 | 1 1 | 17 | | -0.017714 | | 7 2 | 1 1 | 10 | | -0.017714 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.675677 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.675677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.009258 Printed all double excitations greater than 0.199786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9227 % Double Excitation Contribution : 6.0773 % ||T1||/||T2|| : 3.9312 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 | | -0.670790 | | 3 6 | 1 1 | 30 | | 0.670775 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.117730 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.117732 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.062151 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193827 Printed all double excitations greater than 0.049305 ******************************************************************************* -------------------------- 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 0.2258645627 6.1460873938 2 0.6231710059 16.9573456708 3 0.9760196237 26.5588449763 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.035009447934044 @@ 8 2 -198.637703004661688 @@ 8 3 -198.284854386911547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1427 % Double Excitation Contribution (+/-): 0.0555 % / 99.8018 % ||T1||/||T2|| : 0.0378 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 | | -0.020185 | | 3 6 | 1 1 | 30 | | -0.020185 | | 6 3 | 1 1 | 17 | | 0.014806 | | 7 2 | 1 1 | 10 | | 0.014806 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.701325 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.701325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.007555 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6000 % Double Excitation Contribution (+/-): 0.0936 % / 99.3064 % ||T1||/||T2|| : 0.0777 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 | | 0.043589 | | 3 6 | 1 1 | 30 | | -0.043589 | | 6 3 | 1 1 | 17 | | 0.030488 | | 7 2 | 1 1 | 10 | | -0.030488 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.674092 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.674092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.015493 Printed all double excitations greater than 0.199399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1511 % Double Excitation Contribution (+/-): 0.2769 % / 1.5720 % ||T1||/||T2|| : 7.2860 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 | | 0.673157 | | 3 6 | 1 1 | 30 | | 0.673157 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.057010 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.057010 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.037572 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.037572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027195 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 : -199.2608740105880258 Iter. 1: Coupled cluster CC3 energy : -199.2943831903908745 Iter. 2: Coupled cluster CC3 energy : -199.2896606215598752 Iter. 3: Coupled cluster CC3 energy : -199.2955866164042789 Iter. 4: Coupled cluster CC3 energy : -199.2960906303694628 Iter. 5: Coupled cluster CC3 energy : -199.2959841455545131 Iter. 6: Coupled cluster CC3 energy : -199.2960701716908432 Iter. 7: Coupled cluster CC3 energy : -199.2960267357259738 Iter. 8: Coupled cluster CC3 energy : -199.2960361150807387 Iter. 9: Coupled cluster CC3 energy : -199.2960437989318336 Iter. 10: Coupled cluster CC3 energy : -199.2960422984250783 Iter. 11: Coupled cluster CC3 energy : -199.2960460920693322 Iter. 12: Coupled cluster CC3 energy : -199.2960462095993250 Iter. 13: Coupled cluster CC3 energy : -199.2960472639145166 Iter. 14: Coupled cluster CC3 energy : -199.2960453731566872 Iter. 15: Coupled cluster CC3 energy : -199.2960458120565193 Iter. 16: Coupled cluster CC3 energy : -199.2960461488476653 Iter. 17: Coupled cluster CC3 energy : -199.2960463153853254 Iter. 18: Coupled cluster CC3 energy : -199.2960462990699568 Iter. 19: Coupled cluster CC3 energy : -199.2960463529045114 Iter. 20: Coupled cluster CC3 energy : -199.2960463545556422 CC3 energy converged to within 0.10D-07 is -199.296046354556 Final 2-norm of the CC vector function: 2.30254898D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6461742842 Total RSTAR energy: -199.2608740106 Total CC3 energy: -199.2960463546 +--------------------------------------------+ ! 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= 0.765386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0863395121 2.3494176372 2 0.4572247930 12.4417195128 3 0.5771902618 15.7061459771 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.209706842421554 @@ 1 2 -198.838821561548258 @@ 1 3 -198.718856092717687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0480 % Double Excitation Contribution : 99.9520 % ||T1||/||T2|| : 0.0219 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 | | 0.008654 | | 3 3 | 1 1 | 47 | | 0.008654 | | 5 5 | 1 2 | 68 | | 0.008105 | | 6 6 | 1 1 | 82 | | -0.009543 | | 7 7 | 1 1 | 89 | | -0.009543 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.539298 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.539298 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.441008 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.441008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004380 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8804 % Double Excitation Contribution : 94.1196 % ||T1||/||T2|| : 0.2500 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 | | 0.058187 | | 1 1 | 2 3 | 28 | | -0.147108 | | 1 1 | 3 3 | 29 | | -0.060401 | | 5 5 | 1 2 | 68 | | -0.166997 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.202602 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.202602 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.801285 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.275368 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.275368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.048499 Printed all double excitations greater than 0.194030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0986 % Double Excitation Contribution : 97.9014 % ||T1||/||T2|| : 0.1464 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 | | -0.052527 | | 1 1 | 2 3 | 28 | | 0.117722 | | 1 1 | 3 3 | 29 | | 0.043269 | | 5 5 | 1 2 | 68 | | 0.038066 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.339219 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.339219 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.587907 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.393603 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.393603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.028973 Printed all double excitations greater than 0.197890 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= 0.577190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091802 2.498069 2 0.465112 12.656335 3 0.587345 15.982484 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= 0.587345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091521 2.490403 2 0.464720 12.645675 3 0.586826 15.968346 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= 0.586826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091535 2.490793 2 0.464738 12.646173 3 0.586850 15.969006 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.709196176517906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0493 % Double Excitation Contribution : 99.9507 % ||T1||/||T2|| : 0.0222 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 | | 0.008845 | | 3 3 | 1 1 | 47 | | 0.008845 | | 5 5 | 1 2 | 68 | | 0.008141 | | 6 6 | 1 1 | 82 | | -0.009690 | | 7 7 | 1 1 | 89 | | -0.009690 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.538615 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.538615 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.441728 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.441728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.004439 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1474 % Double Excitation Contribution : 93.8526 % ||T1||/||T2|| : 0.2559 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 | | 0.059740 | | 1 1 | 2 3 | 28 | | -0.151678 | | 1 1 | 3 3 | 29 | | -0.061865 | | 5 5 | 1 2 | 68 | | -0.169800 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.815382 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.260245 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.260245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.049588 Printed all double excitations greater than 0.193755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9180 % Double Excitation Contribution : 98.0820 % ||T1||/||T2|| : 0.1398 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 | | -0.051279 | | 1 1 | 2 3 | 28 | | 0.113317 | | 1 1 | 3 3 | 29 | | 0.041258 | | 5 5 | 1 2 | 68 | | 0.031054 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.347653 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.347653 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.561646 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.403966 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.403966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.027698 Printed all double excitations greater than 0.198073 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= 0.464738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094845 2.580866 2 0.469256 12.769117 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= 0.469256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094727 2.577650 2 0.469095 12.764732 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= 0.469095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094731 2.577764 2 0.469100 12.764863 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.826946241693150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0501 % Double Excitation Contribution : 99.9499 % ||T1||/||T2|| : 0.0224 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 | | 0.008962 | | 3 3 | 1 1 | 47 | | 0.008962 | | 5 5 | 1 2 | 68 | | 0.008165 | | 6 6 | 1 1 | 82 | | -0.009787 | | 7 7 | 1 1 | 89 | | -0.009787 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.538231 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.538231 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.442129 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.442129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.004477 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2984 % Double Excitation Contribution : 93.7016 % ||T1||/||T2|| : 0.2593 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 | | 0.060606 | | 1 1 | 2 3 | 28 | | -0.154249 | | 1 1 | 3 3 | 29 | | -0.062671 | | 5 5 | 1 2 | 68 | | -0.171329 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.822830 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.251735 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.251766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.050193 Printed all double excitations greater than 0.193599 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.094731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103881 2.826755 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103673 2.821099 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103678 2.821226 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.192368204314675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | | 0.009253 | | 3 3 | 1 1 | 47 | | 0.009253 | | 5 5 | 1 2 | 68 | | 0.008265 | | 6 6 | 1 1 | 82 | | -0.010017 | | 7 7 | 1 1 | 89 | | -0.010017 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.537289 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.537289 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.443103 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.443103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.004572 Printed all double excitations greater than 0.199948 -------------------------- 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= 0.994905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8009612676 21.7952647888 2 0.9505109309 25.8647181357 3 0.9649478799 26.2575675018 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.495085086996681 @@ 1 2 -198.345535423686243 @@ 1 3 -198.331098474682506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3266 % Double Excitation Contribution (+/-): 0.1700 % / 5.5034 % ||T1||/||T2|| : 4.0775 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 | | 0.954397 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.195792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0191 % Double Excitation Contribution (+/-): 0.4318 % / 4.5491 % ||T1||/||T2|| : 4.3677 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 | | 0.598772 | | 3 3 | 1 1 | 47 | | 0.598772 | | 6 6 | 1 1 | 82 | | 0.310307 | | 7 7 | 1 1 | 89 | | 0.310307 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.110623 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.110623 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057059 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057059 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.059430 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.059430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8030 % Double Excitation Contribution (+/-): 34.1845 % / 62.0124 % ||T1||/||T2|| : 0.1988 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 | | -0.186307 | | 5 5 | 1 2 | 68 | | 0.049325 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.406779 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.355619 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.406783 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.355622 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.385392 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.385395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.039003 Printed all double excitations greater than 0.196160 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= 0.964948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801174 21.801052 2 0.950628 25.867896 3 0.966060 26.287817 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= 0.966060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801172 21.800990 2 0.950628 25.867910 3 0.966020 26.286730 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.330026757780530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3459 % Double Excitation Contribution (+/-): 0.1696 % / 5.4845 % ||T1||/||T2|| : 4.0849 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 | | 0.954451 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.195444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0735 % Double Excitation Contribution (+/-): 0.4295 % / 4.4970 % ||T1||/||T2|| : 4.3930 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 | | 0.598978 | | 3 3 | 1 1 | 47 | | 0.598978 | | 6 6 | 1 1 | 82 | | 0.310382 | | 7 7 | 1 1 | 89 | | 0.310382 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.109865 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.109865 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.056941 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.056941 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.059086 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.059086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9747 % Double Excitation Contribution (+/-): 34.0583 % / 61.9669 % ||T1||/||T2|| : 0.2035 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 | | -0.191106 | | 5 5 | 1 2 | 68 | | 0.048145 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.405989 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.355396 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.405993 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.355400 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.385426 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.385431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.039873 Printed all double excitations greater than 0.195985 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= 0.950628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801274 21.803775 2 0.950686 25.869481 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.345360407058450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3552 % Double Excitation Contribution (+/-): 0.1694 % / 5.4754 % ||T1||/||T2|| : 4.0885 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 | | 0.954485 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.195269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194273 Printed all double excitations greater than 0.047518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0974 % Double Excitation Contribution (+/-): 0.4280 % / 4.4746 % ||T1||/||T2|| : 4.4042 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 | | 0.599057 | | 3 3 | 1 1 | 47 | | 0.599057 | | 6 6 | 1 1 | 82 | | 0.310446 | | 7 7 | 1 1 | 89 | | 0.310446 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.109544 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.109544 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.056857 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.056857 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.058947 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.058947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044284 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802285 21.831292 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802283 21.831242 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.493762948440235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4476 % Double Excitation Contribution (+/-): 0.1675 % / 5.3849 % ||T1||/||T2|| : 4.1243 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 | | 0.954754 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.193512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194368 Printed all double excitations greater than 0.047127 ******************************************************************************* -------------------------- 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= 0.936353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0349637773 0.9514127765 2 0.4569074745 12.4330848367 3 0.9091622999 24.7395646510 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.261082577295667 @@ 2 2 -198.839138880066457 @@ 2 3 -198.386884054685396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0346 % Double Excitation Contribution : 27.9654 % ||T1||/||T2|| : 1.6049 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 | | 0.845441 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.507214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.169746 Printed all double excitations greater than 0.105765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0549 % Double Excitation Contribution : 75.9451 % ||T1||/||T2|| : 0.5628 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 | | -0.100187 | | 5 6 | 1 1 | 52 | | 0.474934 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.838571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.098092 Printed all double excitations greater than 0.174293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0876 % Double Excitation Contribution : 71.9124 % ||T1||/||T2|| : 0.6250 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 | | 0.515981 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.605588 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.524218 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.105996 Printed all double excitations greater than 0.169602 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= 0.909162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035206 0.958003 2 0.458020 12.463355 3 0.909810 24.757196 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= 0.909810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035200 0.957845 2 0.457993 12.462620 3 0.909797 24.756845 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.386249027103332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1224 % Double Excitation Contribution : 27.8776 % ||T1||/||T2|| : 1.6084 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 | | 0.845959 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.506366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.169850 Printed all double excitations greater than 0.105599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0087 % Double Excitation Contribution : 75.9913 % ||T1||/||T2|| : 0.5621 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 | | -0.100425 | | 5 6 | 1 1 | 52 | | 0.474368 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.838702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.097997 Printed all double excitations greater than 0.174346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0449 % Double Excitation Contribution : 70.9551 % ||T1||/||T2|| : 0.6398 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 | | 0.524693 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.600374 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.520086 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.173300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.107787 Printed all double excitations greater than 0.168470 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= 0.457993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038786 1.055434 2 0.473599 12.887297 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= 0.473599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038674 1.052365 2 0.473135 12.874659 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= 0.473135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038677 1.052456 2 0.473149 12.875046 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 -198.822897098079409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3248 % Double Excitation Contribution : 26.6752 % ||T1||/||T2|| : 1.6580 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 | | 0.853013 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.494580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.171260 Printed all double excitations greater than 0.103296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3412 % Double Excitation Contribution : 76.6588 % ||T1||/||T2|| : 0.5518 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 | | -0.103580 | | 5 6 | 1 1 | 52 | | 0.466199 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.840864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.096625 Printed all double excitations greater than 0.175110 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041524 1.129916 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041507 1.129456 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.254539620444490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2139 % Double Excitation Contribution : 25.7861 % ||T1||/||T2|| : 1.6965 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 | | 0.858190 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.485676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.172295 Printed all double excitations greater than 0.101560 ******************************************************************************* -------------------------- 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= 0.890078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0205724098 0.5598037486 2 0.3724174467 10.1339942290 3 0.8761361575 23.8408776019 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.275473944705709 @@ 2 2 -198.923628907841078 @@ 2 3 -198.419910197057021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4582 % Double Excitation Contribution (+/-): 0.1156 % / 6.4262 % ||T1||/||T2|| : 3.7797 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 | | 0.961403 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.238713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193348 Printed all double excitations greater than 0.051154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0124 % Double Excitation Contribution (+/-): 1.7756 % / 53.2120 % ||T1||/||T2|| : 0.9048 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 | | -0.165320 | | 5 6 | 1 1 | 52 | | 0.640200 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.705520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134183 Printed all double excitations greater than 0.148307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0171 % Double Excitation Contribution (+/-): 0.3190 % / 8.6639 % ||T1||/||T2|| : 3.1831 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 | | 0.823293 | | 5 6 | 2 1 | 53 | | 0.472317 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.142310 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.156622 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.093286 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.110003 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.092943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190806 Printed all double excitations greater than 0.059943 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= 0.876136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020664 0.562300 2 0.373021 10.150428 3 0.876261 23.844272 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= 0.876261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020664 0.562287 2 0.373016 10.150288 3 0.876261 23.844271 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.419785480452560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4727 % Double Excitation Contribution (+/-): 0.1156 % / 6.4117 % ||T1||/||T2|| : 3.7842 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 | | 0.961478 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.238420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9833 % Double Excitation Contribution (+/-): 1.7773 % / 53.2394 % ||T1||/||T2|| : 0.9042 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 | | -0.165571 | | 5 6 | 1 1 | 52 | | 0.639882 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.705650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134139 Printed all double excitations greater than 0.148346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1267 % Double Excitation Contribution (+/-): 0.3170 % / 8.5563 % ||T1||/||T2|| : 3.2046 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 | | 0.823571 | | 5 6 | 2 1 | 53 | | 0.472986 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.140232 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.156209 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.093150 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.108726 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.092775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190921 Printed all double excitations greater than 0.059576 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= 0.373016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023620 0.642724 2 0.391270 10.646993 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= 0.391270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023522 0.640076 2 0.390707 10.631668 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= 0.390707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023524 0.640128 2 0.390723 10.632120 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.905323105377050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8802 % Double Excitation Contribution (+/-): 0.1161 % / 6.0037 % ||T1||/||T2|| : 3.9167 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 | | 0.963591 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.230055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.0693 % Double Excitation Contribution (+/-): 1.8143 % / 54.1164 % ||T1||/||T2|| : 0.8877 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 | | -0.172917 | | 5 6 | 1 1 | 52 | | 0.629869 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.709966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.132769 Printed all double excitations greater than 0.149574 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025336 0.689431 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025335 0.689395 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 -199.270711539057203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1021 % Double Excitation Contribution (+/-): 0.1164 % / 5.7815 % ||T1||/||T2|| : 3.9944 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 | | 0.964736 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.225365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.194012 Printed all double excitations greater than 0.048571 ******************************************************************************* -------------------------- 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= 0.936353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0349637773 0.9514127765 2 0.4569074745 12.4330848367 3 0.9091622999 24.7395646510 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.261082577295667 @@ 3 2 -198.839138880066457 @@ 3 3 -198.386884054685396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0346 % Double Excitation Contribution : 27.9654 % ||T1||/||T2|| : 1.6049 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 | | 0.845441 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.507214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.169746 Printed all double excitations greater than 0.105765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0549 % Double Excitation Contribution : 75.9451 % ||T1||/||T2|| : 0.5628 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 | | -0.100187 | | 5 7 | 1 1 | 55 | | 0.474934 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.838571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.098092 Printed all double excitations greater than 0.174293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0876 % Double Excitation Contribution : 71.9124 % ||T1||/||T2|| : 0.6250 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 | | 0.515981 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.605588 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.524218 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.105996 Printed all double excitations greater than 0.169602 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= 0.909162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035206 0.958003 2 0.458020 12.463355 3 0.909810 24.757196 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= 0.909810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035200 0.957845 2 0.457993 12.462620 3 0.909797 24.756845 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.386249027103332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1224 % Double Excitation Contribution : 27.8776 % ||T1||/||T2|| : 1.6084 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 | | 0.845959 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.506366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.169850 Printed all double excitations greater than 0.105599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0087 % Double Excitation Contribution : 75.9913 % ||T1||/||T2|| : 0.5621 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 | | -0.100425 | | 5 7 | 1 1 | 55 | | 0.474368 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.838702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.097997 Printed all double excitations greater than 0.174346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0449 % Double Excitation Contribution : 70.9551 % ||T1||/||T2|| : 0.6398 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 | | 0.524693 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.600374 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.520086 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.173300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.107787 Printed all double excitations greater than 0.168470 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= 0.457993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038786 1.055434 2 0.473599 12.887297 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= 0.473599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038674 1.052365 2 0.473135 12.874659 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= 0.473135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038677 1.052456 2 0.473149 12.875046 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 -198.822897098079409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3248 % Double Excitation Contribution : 26.6752 % ||T1||/||T2|| : 1.6580 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 | | 0.853013 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.494580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.171260 Printed all double excitations greater than 0.103296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3412 % Double Excitation Contribution : 76.6588 % ||T1||/||T2|| : 0.5518 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 | | -0.103580 | | 5 7 | 1 1 | 55 | | 0.466199 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.840864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.096625 Printed all double excitations greater than 0.175110 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041524 1.129916 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041507 1.129456 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.254539620444490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2139 % Double Excitation Contribution : 25.7861 % ||T1||/||T2|| : 1.6965 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 | | 0.858190 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.485676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.172295 Printed all double excitations greater than 0.101560 ******************************************************************************* -------------------------- 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= 0.890078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0205724098 0.5598037486 2 0.3724174467 10.1339942290 3 0.8761361575 23.8408776019 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.275473944705709 @@ 3 2 -198.923628907841078 @@ 3 3 -198.419910197057021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4582 % Double Excitation Contribution (+/-): 0.1156 % / 6.4262 % ||T1||/||T2|| : 3.7797 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 | | 0.961403 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.238713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193348 Printed all double excitations greater than 0.051154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0124 % Double Excitation Contribution (+/-): 1.7756 % / 53.2120 % ||T1||/||T2|| : 0.9048 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 | | -0.165320 | | 5 7 | 1 1 | 55 | | 0.640200 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.705520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134183 Printed all double excitations greater than 0.148307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0171 % Double Excitation Contribution (+/-): 0.3190 % / 8.6639 % ||T1||/||T2|| : 3.1831 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 | | 0.823293 | | 5 7 | 2 1 | 56 | | 0.472317 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.142310 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.156622 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.110003 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.093286 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.092943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190806 Printed all double excitations greater than 0.059943 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= 0.876136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020664 0.562300 2 0.373021 10.150428 3 0.876261 23.844272 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= 0.876261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020664 0.562287 2 0.373016 10.150288 3 0.876261 23.844271 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.419785480452560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4727 % Double Excitation Contribution (+/-): 0.1156 % / 6.4117 % ||T1||/||T2|| : 3.7842 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 | | 0.961478 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.238420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9833 % Double Excitation Contribution (+/-): 1.7773 % / 53.2394 % ||T1||/||T2|| : 0.9042 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 | | -0.165571 | | 5 7 | 1 1 | 55 | | 0.639882 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.705650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134139 Printed all double excitations greater than 0.148346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1267 % Double Excitation Contribution (+/-): 0.3170 % / 8.5563 % ||T1||/||T2|| : 3.2046 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 | | 0.823571 | | 5 7 | 2 1 | 56 | | 0.472986 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.140232 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.156209 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.108726 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.093150 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.092775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190921 Printed all double excitations greater than 0.059576 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= 0.373016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023620 0.642724 2 0.391270 10.646993 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= 0.391270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023522 0.640076 2 0.390707 10.631668 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= 0.390707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023524 0.640128 2 0.390723 10.632120 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.905323105377079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8802 % Double Excitation Contribution (+/-): 0.1161 % / 6.0037 % ||T1||/||T2|| : 3.9167 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 | | 0.963591 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.230055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.0693 % Double Excitation Contribution (+/-): 1.8143 % / 54.1164 % ||T1||/||T2|| : 0.8877 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 | | -0.172917 | | 5 7 | 1 1 | 55 | | 0.629869 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.709966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.132769 Printed all double excitations greater than 0.149574 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025336 0.689431 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025335 0.689395 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 -199.270711539057203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1021 % Double Excitation Contribution (+/-): 0.1164 % / 5.7815 % ||T1||/||T2|| : 3.9944 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 | | 0.964736 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.225365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.194012 Printed all double excitations greater than 0.048571 ******************************************************************************* -------------------------- 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= 1.037428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0744693727 2.0264147123 2 0.4409632496 11.9992204071 3 0.9738200169 26.4989906318 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.221576981860039 @@ 4 2 -198.855083104963882 @@ 4 3 -198.322226337632486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 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 | | -0.005893 | | 3 2 | 1 1 | 10 | | -0.005893 | | 6 7 | 1 1 | 37 | | 0.006405 | | 6 7 | 4 1 | 40 | | -0.003027 | | 7 6 | 1 1 | 30 | | 0.006405 | | 7 6 | 4 1 | 33 | | -0.003027 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.787751 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.603488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.002761 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0333 % Double Excitation Contribution : 99.9667 % ||T1||/||T2|| : 0.0182 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 | | -0.009653 | | 3 2 | 1 1 | 10 | | -0.009653 | | 6 7 | 1 1 | 37 | | -0.006631 | | 7 6 | 1 1 | 30 | | -0.006631 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.596722 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.779409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.003649 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1838 % Double Excitation Contribution : 99.8162 % ||T1||/||T2|| : 0.0429 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 | | 0.028912 | | 3 2 | 1 1 | 10 | | -0.028912 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.478646 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.478646 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.499687 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.499687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.008574 Printed all double excitations greater than 0.199816 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= 0.973820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076715 2.087512 2 0.447707 12.182717 3 0.976186 26.563359 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= 0.976186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076633 2.085281 2 0.447463 12.176100 3 0.976099 26.561006 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.319947312361847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution : 99.9807 % ||T1||/||T2|| : 0.0139 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 | | -0.005948 | | 3 2 | 1 1 | 10 | | -0.005948 | | 6 7 | 1 1 | 37 | | 0.006459 | | 6 7 | 4 1 | 40 | | -0.003025 | | 7 6 | 1 1 | 30 | | 0.006459 | | 7 6 | 4 1 | 33 | | -0.003025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.786784 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.604705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.002781 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 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 | | -0.009956 | | 3 2 | 1 1 | 10 | | -0.009956 | | 6 7 | 1 1 | 37 | | -0.006864 | | 7 6 | 1 1 | 30 | | -0.006864 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.597503 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.778047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003751 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2006 % Double Excitation Contribution : 99.7994 % ||T1||/||T2|| : 0.0448 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 | | 0.030204 | | 3 2 | 1 1 | 10 | | -0.030204 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.479077 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.479077 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.499108 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.499108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.008957 Printed all double excitations greater than 0.199799 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= 0.447463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092656 2.521290 2 0.491216 13.366667 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= 0.491216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091481 2.489319 2 0.488244 13.285783 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= 0.488244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091561 2.491512 2 0.488449 13.291362 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= 0.488449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091556 2.491360 2 0.488434 13.290974 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.807612048951626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0212 % Double Excitation Contribution : 99.9788 % ||T1||/||T2|| : 0.0146 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 | | -0.006337 | | 3 2 | 1 1 | 10 | | -0.006337 | | 6 7 | 1 1 | 37 | | 0.006795 | | 6 7 | 4 1 | 40 | | -0.003021 | | 7 6 | 1 1 | 30 | | 0.006795 | | 7 6 | 4 1 | 33 | | -0.003021 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.781339 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.611444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.002911 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0484 % Double Excitation Contribution : 99.9516 % ||T1||/||T2|| : 0.0220 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 | | -0.011871 | | 3 2 | 1 1 | 10 | | -0.011871 | | 6 7 | 1 1 | 37 | | -0.008334 | | 7 6 | 1 1 | 30 | | -0.008334 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.601411 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.770052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.004399 Printed all double excitations greater than 0.199952 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101431 2.760080 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101205 2.753923 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101210 2.754065 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 -199.194836319359098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0223 % Double Excitation Contribution : 99.9777 % ||T1||/||T2|| : 0.0149 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 | | -0.006552 | | 3 2 | 1 1 | 10 | | -0.006552 | | 6 7 | 1 1 | 37 | | 0.006985 | | 6 7 | 4 1 | 40 | | -0.003020 | | 7 6 | 1 1 | 30 | | 0.006985 | | 7 6 | 4 1 | 33 | | -0.003020 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.778662 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.614700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.002985 Printed all double excitations greater than 0.199978 ******************************************************************************* -------------------------- 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 11:59:54 2019 Host name : nazare070.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 4 hours 15 minutes 14 seconds Total wall time used in DALTON: 49 minutes 27 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 ========================