************************************************************************ *************** 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 10:04:57 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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-pVDZ" 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- 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: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 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 10:04:57 2019 Host name : nazare090.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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** 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 -Implicit frozen core calculation -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 -198.561491344 8.39D-01 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.004987 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.588358088 1.79D-01 -2.69D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002606 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.590107111 4.70D-02 -1.75D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003424 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.590272161 1.22D-02 -1.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003031 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.590279468 1.85D-03 -7.31D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003156 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.590279635 2.16D-04 -1.67D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003143 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.590279639 2.92D-05 -3.45D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003144 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.590279639 1.66D-06 -6.62D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003144 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.590279639 2.77D-07 -1.14D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.590279638666 2.77D-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 -26.45408761 -1.64422765 -0.61110929 1.41240691 1.51397392 3.84672069 3.90705593 7.58039534 2 B3u -0.75299127 1.28286974 3.87996679 3 B2u -0.75299127 1.28286974 3.87996679 4 B1g 3.90705593 5 B1u -26.45398404 -1.56612249 -0.11124684 1.42803919 2.09877106 3.90853942 4.10743995 7.78101584 6 B2g -0.70917039 1.47715849 3.91270398 7 B3g -0.70917039 1.47715849 3.91270398 8 Au 3.90853942 E(LUMO) : -0.11124684 au (symmetry 5) - E(HOMO) : -0.61110929 au (symmetry 1) ------------------------------------------ gap : 0.49986245 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.590279638666 @ Nuclear repulsion: 23.142857142857 @ Electronic energy: -221.733136781524 @ Final gradient norm: 0.000000276501 Date and time (Linux) : Wed Oct 9 10:04:57 2019 Host name : nazare090.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 0.7073 0.0010 0.0077 0.2527 0.2676 -0.0236 0.0000 2 F :s 0.0014 0.7003 0.1065 1.1755 1.1519 -0.1101 0.0000 3 F :s 0.0001 -0.0076 -0.0199 -1.4001 -1.5475 0.1151 -0.0000 4 F :pz -0.0005 -0.0249 0.6159 -0.7042 0.7141 0.0461 0.0000 5 F :pz 0.0002 -0.0025 0.0508 0.6896 -0.8342 -0.0777 -0.0000 6 F :dxx -0.0004 -0.0014 0.0034 0.0667 0.0697 0.2047 -0.3535 7 F :dyy -0.0004 -0.0014 0.0034 0.0667 0.0697 0.2047 0.3535 8 F :dzz -0.0006 -0.0001 -0.0046 0.0461 0.0683 -0.4072 0.0000 Orbital 8 1 F :s 0.3982 2 F :s 2.8797 3 F :s -0.9147 5 F :pz 0.0207 6 F :dxx -0.5572 7 F :dyy -0.5572 8 F :dzz -0.5743 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7004 -0.9284 -0.0275 2 F :px -0.0065 1.1179 0.0457 3 F :dxz -0.0031 -0.0128 0.7069 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7004 -0.9284 -0.0275 2 F :py -0.0065 1.1179 0.0457 3 F :dyz -0.0031 -0.0128 0.7069 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7071 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7073 0.0033 -0.0038 -0.1982 0.3903 -0.0000 -0.1152 2 F :s 0.0016 0.7319 -0.1107 -0.9170 1.5939 -0.0000 -0.5203 3 F :s -0.0005 -0.0106 -0.0054 1.0861 -2.2595 0.0000 0.5946 4 F :pz -0.0005 0.0390 0.6996 -0.7921 -0.5704 0.0000 0.1777 5 F :pz 0.0006 -0.0041 0.1015 1.0781 1.0455 -0.0000 -0.3667 6 F :dxx -0.0003 -0.0004 -0.0016 -0.0528 0.0553 0.3536 -0.1916 7 F :dyy -0.0003 -0.0004 -0.0016 -0.0528 0.0553 -0.3536 -0.1916 8 F :dzz -0.0006 -0.0024 0.0016 -0.0405 0.1487 0.0000 0.4187 Orbital 8 1 F :s -0.3377 2 F :s -2.6973 3 F :s 0.5222 4 F :pz -0.0793 5 F :pz 0.2283 6 F :dxx 0.6084 7 F :dyy 0.6084 8 F :dzz 0.5454 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7278 -0.9334 0.0421 2 F :px -0.0105 1.2382 -0.0662 3 F :dxz -0.0001 0.0190 0.7074 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7278 -0.9334 0.0421 2 F :py -0.0105 1.2382 -0.0662 3 F :dyz -0.0001 0.0190 0.7074 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7071 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:04:57 2019 Host name : nazare090.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4541 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4540 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0417521068778512 Iter. 1: Coupled cluster CC2 energy : -199.0418080513466919 Iter. 2: Coupled cluster CC2 energy : -199.0521285905303159 Iter. 3: Coupled cluster CC2 energy : -199.0555169180485962 Iter. 4: Coupled cluster CC2 energy : -199.0555174629624560 Iter. 5: Coupled cluster CC2 energy : -199.0555267502393235 Iter. 6: Coupled cluster CC2 energy : -199.0555277633729929 Iter. 7: Coupled cluster CC2 energy : -199.0555283278207526 Iter. 8: Coupled cluster CC2 energy : -199.0555282401364821 Iter. 9: Coupled cluster CC2 energy : -199.0555282316127546 CC2 energy converged to within 0.10D-07 is -199.055528231613 Final 2-norm of the CC vector function: 6.65543495D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5902796387 Total MP2 energy: -199.0417521069 Total CC2 energy: -199.0555282316 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.798 Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no.415 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8567680917 23.3138457213 2 1.0190508549 27.7297843425 3 1.1954659268 32.5302826454 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.198760139940418 @@ 1 2 -198.036477376698940 @@ 1 3 -197.860062304764455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5853 % Double Excitation Contribution : 41.4147 % ||T1||/||T2|| : 1.1894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.176419 | | 5 5 | 1 1 | 15 | | 0.734879 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.226089 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.585535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.153082 Printed all double excitations greater than 0.128709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.4258 % Double Excitation Contribution : 39.5742 % ||T1||/||T2|| : 1.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.239138 | | 5 5 | 1 1 | 15 | | 0.731490 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.274448 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.548602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.155468 Printed all double excitations greater than 0.125816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1720 % Double Excitation Contribution : 99.8280 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.028828 | | 7 7 | 1 1 | 23 | | 0.028828 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.706457 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.706457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008294 Printed all double excitations greater than 0.199828 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8389449854 22.8288543287 2 1.3175026981 35.8510721158 3 1.4834771580 40.3674669142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.216583246213190 @@ 1 2 -197.738025533509330 @@ 1 3 -197.572051073568588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3446 % Double Excitation Contribution (+/-): 0.2417 % / 1.4137 % ||T1||/||T2|| : 7.7077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.985758 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.085583 | | 1 5 5 1 | 1 1 1 2 | 17 7 | (-) 889 | -0.025916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2599 % Double Excitation Contribution (+/-): 0.6849 % / 1.0552 % ||T1||/||T2|| : 7.5144 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 | 11 | | -0.650998 | | 3 3 | 1 1 | 13 | | -0.650998 | | 6 6 | 1 1 | 21 | | -0.218095 | | 7 7 | 1 1 | 23 | | -0.218095 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.046306 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.046306 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.027637 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.027637 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.061952 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.061952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8042 % Double Excitation Contribution (+/-): 2.8349 % / 3.3608 % ||T1||/||T2|| : 3.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.653381 | | 7 7 | 1 1 | 23 | | -0.653381 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.086370 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.086370 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.073226 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.087844 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.073226 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.087844 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.079067 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.079067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193705 Printed all double excitations greater than 0.049783 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0655452011 1.7835756510 2 1.1514553954 31.3326951647 3 1.4749339192 40.1349935586 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.989983030484609 @@ 2 2 -197.904072836220365 @@ 2 3 -197.580594312450529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4528 % Double Excitation Contribution : 8.5472 % ||T1||/||T2|| : 3.2710 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 | 13 | | 0.954160 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.255630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4277 % Double Excitation Contribution : 81.5723 % ||T1||/||T2|| : 0.4753 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 | 5 | | 0.326188 | | 1 2 | 2 1 | 6 | | -0.140862 | | 5 6 | 1 1 | 13 | | -0.228812 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.901067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.085855 Printed all double excitations greater than 0.180635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4459 % Double Excitation Contribution : 14.5541 % ||T1||/||T2|| : 2.4230 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 | 6 | | 0.191980 | | 5 6 | 2 1 | 14 | | 0.895731 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.242216 | | 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | 0.212837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.184874 Printed all double excitations greater than 0.076300 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0328343322 0.8934676293 2 1.1244076491 30.5966885475 3 1.4515897085 39.4997652721 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.022693899393261 @@ 2 2 -197.931120582540188 @@ 2 3 -197.603938523153829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution (+/-): 0.2799 % / 1.6927 % ||T1||/||T2|| : 7.0496 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 | 13 | | 0.986746 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.107915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1871 % Double Excitation Contribution (+/-): 0.1830 % / 53.6299 % ||T1||/||T2|| : 0.9264 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 | 5 | | -0.558016 | | 1 2 | 2 1 | 6 | | 0.226069 | | 5 6 | 1 1 | 13 | | 0.290831 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.730246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.135922 Printed all double excitations greater than 0.146715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6818 % Double Excitation Contribution (+/-): 1.5750 % / 2.7433 % ||T1||/||T2|| : 4.7072 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 | 5 | | -0.223771 | | 5 6 | 2 1 | 14 | | 0.935382 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 2 1 1 | 10 16 | (+) 295 | -0.060423 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.091222 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.102375 | | 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.082919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0655452011 1.7835756510 2 1.1514553954 31.3326951647 3 1.4749339192 40.1349935586 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.989983030484609 @@ 3 2 -197.904072836220394 @@ 3 3 -197.580594312450529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4528 % Double Excitation Contribution : 8.5472 % ||T1||/||T2|| : 3.2710 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 | 14 | | 0.954160 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.255630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4277 % Double Excitation Contribution : 81.5723 % ||T1||/||T2|| : 0.4753 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 | 6 | | 0.326188 | | 1 3 | 2 1 | 7 | | -0.140862 | | 5 7 | 1 1 | 14 | | -0.228812 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.901067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.085855 Printed all double excitations greater than 0.180635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4459 % Double Excitation Contribution : 14.5541 % ||T1||/||T2|| : 2.4230 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 | 7 | | 0.191980 | | 5 7 | 2 1 | 15 | | 0.895731 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.242216 | | 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | 0.212837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.184874 Printed all double excitations greater than 0.076300 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0328343322 0.8934676293 2 1.1244076491 30.5966885475 3 1.4515897085 39.4997652721 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.022693899393261 @@ 3 2 -197.931120582540188 @@ 3 3 -197.603938523153829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution (+/-): 0.2799 % / 1.6927 % ||T1||/||T2|| : 7.0496 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 | 14 | | 0.986746 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.107915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1871 % Double Excitation Contribution (+/-): 0.1830 % / 53.6299 % ||T1||/||T2|| : 0.9264 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 | 6 | | -0.558016 | | 1 3 | 2 1 | 7 | | 0.226069 | | 5 7 | 1 1 | 14 | | 0.290831 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.730246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.135922 Printed all double excitations greater than 0.146715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6818 % Double Excitation Contribution (+/-): 1.5750 % / 2.7433 % ||T1||/||T2|| : 4.7072 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 | 6 | | -0.223771 | | 5 7 | 2 1 | 15 | | 0.935382 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 3 1 1 | 15 17 | (+) 319 | -0.060423 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.091222 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.102375 | | 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.082919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041561 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1954659302 32.5302827364 2 1.2824668277 34.8976975851 3 1.3998735708 38.0924975810 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.860062301419390 @@ 4 2 -197.773061403912720 @@ 4 3 -197.655654660789992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0861 % Double Excitation Contribution : 99.9139 % ||T1||/||T2|| : 0.0294 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 | 10 | | 0.020394 | | 7 6 | 1 1 | 8 | | 0.020394 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999539 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005868 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7096 % Double Excitation Contribution : 99.2904 % ||T1||/||T2|| : 0.0845 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 | 5 | | 0.059397 | | 3 2 | 1 1 | 3 | | 0.059399 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.996114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.016847 Printed all double excitations greater than 0.199289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9206 % Double Excitation Contribution : 11.0794 % ||T1||/||T2|| : 2.8330 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 | 5 | | -0.661157 | | 3 2 | 1 1 | 3 | | 0.660977 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.115539 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.115569 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.178947 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.179014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.188595 Printed all double excitations greater than 0.066572 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1954607973 32.5301430646 2 1.2824171715 34.8963463717 3 1.3748873954 37.4125891613 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.860067434265744 @@ 4 2 -197.773111060091253 @@ 4 3 -197.680640836227411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3540 % Double Excitation Contribution (+/-): 0.0045 % / 99.6415 % ||T1||/||T2|| : 0.0596 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 | 10 | | -0.041388 | | 7 6 | 1 1 | 8 | | 0.041386 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.998177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011900 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0544 % Double Excitation Contribution (+/-): 0.0518 % / 96.8938 % ||T1||/||T2|| : 0.1775 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 | 5 | | -0.123368 | | 3 2 | 1 1 | 3 | | 0.123374 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.984002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.034954 Printed all double excitations greater than 0.196922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3607 % Double Excitation Contribution (+/-): 1.5800 % / 2.0593 % ||T1||/||T2|| : 5.1456 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 | 5 | | 0.692250 | | 3 2 | 1 1 | 3 | | 0.692240 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.072161 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.072167 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.043576 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.045383 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.043576 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.045382 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.079091 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.079086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038154 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.714 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4742741526 12.9056561874 2 0.9682181393 26.3465557881 3 1.2389989615 33.7148767784 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.581254079006158 @@ 5 2 -198.087310092292455 @@ 5 3 -197.816529270065359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9452 % Double Excitation Contribution : 3.0548 % ||T1||/||T2|| : 5.6334 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 | 7 | | 0.961347 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.055611 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.064719 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.070909 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.055170 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.055170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5651 % Double Excitation Contribution : 16.4349 % ||T1||/||T2|| : 2.2549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.907978 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.357914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.182828 Printed all double excitations greater than 0.081080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3541 % Double Excitation Contribution : 99.6459 % ||T1||/||T2|| : 0.0596 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 | 22 | | -0.039523 | | 3 7 | 1 1 | 24 | | 0.039523 | | 6 2 | 1 1 | 13 | | -0.013947 | | 7 3 | 1 1 | 15 | | 0.013947 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.705808 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.705808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011902 Printed all double excitations greater than 0.199646 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 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 0.0440457420 1.1985456071 2 0.9112088184 24.7952532522 3 1.2386830071 33.7062792197 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.011482489659244 @@ 5 2 -198.144319413242897 @@ 5 3 -197.816845224543812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6289 % Double Excitation Contribution (+/-): 0.0893 % / 0.2818 % ||T1||/||T2|| : 16.3842 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 | 7 | | 0.994581 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012748 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.014089 | | 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.022945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2642 % Double Excitation Contribution (+/-): 0.2392 % / 1.4966 % ||T1||/||T2|| : 7.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.984951 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.089876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5577 % Double Excitation Contribution (+/-): 0.0817 % / 94.3606 % ||T1||/||T2|| : 0.2426 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 | 22 | | 0.164586 | | 3 7 | 1 1 | 24 | | 0.164586 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.686496 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.686496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.047149 Printed all double excitations greater than 0.194363 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.146 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1028746595 2.7993618857 2 1.1147136214 30.3329006352 3 1.4743849509 40.1200553730 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.952653572093368 @@ 6 2 -197.940814610243336 @@ 6 3 -197.581143280689503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1688 % Double Excitation Contribution : 9.8312 % ||T1||/||T2|| : 3.0285 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 | 5 | | 0.947581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.278091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.189914 Printed all double excitations greater than 0.062710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4497 % Double Excitation Contribution : 80.5503 % ||T1||/||T2|| : 0.4914 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 | 14 | | 0.328249 | | 1 6 | 2 1 | 15 | | -0.142028 | | 5 2 | 1 1 | 5 | | -0.249211 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.895446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.088204 Printed all double excitations greater than 0.179500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6370 % Double Excitation Contribution : 26.3630 % ||T1||/||T2|| : 1.6713 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 | 14 | | -0.762901 | | 1 6 | 2 1 | 15 | | 0.279752 | | 5 2 | 2 1 | 6 | | 0.268657 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.381272 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.149502 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.188325 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.110598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.171624 Printed all double excitations greater than 0.102690 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780451855 2.1237175292 2 1.0847361815 29.5171730016 3 1.4547424933 39.5855569108 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.977483046081517 @@ 6 2 -197.970792050099760 @@ 6 3 -197.600785738348151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8273 % Double Excitation Contribution (+/-): 0.2672 % / 1.9055 % ||T1||/||T2|| : 6.7101 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 | 5 | | 0.985930 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4673 % Double Excitation Contribution (+/-): 0.1721 % / 53.3606 % ||T1||/||T2|| : 0.9317 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 | 14 | | 0.551640 | | 1 6 | 2 1 | 15 | | -0.226024 | | 5 2 | 1 1 | 5 | | -0.312886 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.728516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.136334 Printed all double excitations greater than 0.146332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3553 % Double Excitation Contribution (+/-): 1.5260 % / 7.1187 % ||T1||/||T2|| : 3.2508 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 | 14 | | -0.904322 | | 5 2 | 2 1 | 6 | | 0.281110 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.209982 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | -0.106483 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | 0.094341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191160 Printed all double excitations greater than 0.058804 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.147 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1028746595 2.7993618857 2 1.1147136214 30.3329006352 3 1.4743849509 40.1200553730 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.952653572093368 @@ 7 2 -197.940814610243336 @@ 7 3 -197.581143280689531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1688 % Double Excitation Contribution : 9.8312 % ||T1||/||T2|| : 3.0285 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 | 6 | | 0.947581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.278091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.189914 Printed all double excitations greater than 0.062710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4497 % Double Excitation Contribution : 80.5503 % ||T1||/||T2|| : 0.4914 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 | 15 | | 0.328249 | | 1 7 | 2 1 | 16 | | -0.142028 | | 5 3 | 1 1 | 6 | | -0.249211 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.895446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.088204 Printed all double excitations greater than 0.179500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6370 % Double Excitation Contribution : 26.3630 % ||T1||/||T2|| : 1.6713 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 | 15 | | -0.762901 | | 1 7 | 2 1 | 16 | | 0.279752 | | 5 3 | 2 1 | 7 | | 0.268657 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.188325 | | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.110598 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.381272 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.149502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.171624 Printed all double excitations greater than 0.102690 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780451855 2.1237175292 2 1.0847361815 29.5171730016 3 1.4547424933 39.5855569108 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.977483046081517 @@ 7 2 -197.970792050099760 @@ 7 3 -197.600785738348151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8273 % Double Excitation Contribution (+/-): 0.2672 % / 1.9055 % ||T1||/||T2|| : 6.7101 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 | 6 | | 0.985930 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4673 % Double Excitation Contribution (+/-): 0.1721 % / 53.3606 % ||T1||/||T2|| : 0.9317 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 | 15 | | 0.551640 | | 1 7 | 2 1 | 16 | | -0.226024 | | 5 3 | 1 1 | 6 | | -0.312886 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.728516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.136334 Printed all double excitations greater than 0.146332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3553 % Double Excitation Contribution (+/-): 1.5260 % / 7.1187 % ||T1||/||T2|| : 3.2508 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 | 15 | | -0.904322 | | 5 3 | 2 1 | 7 | | 0.281110 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.106483 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.209982 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | 0.094341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191160 Printed all double excitations greater than 0.058804 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2389616583 33.7138617063 2 1.2389989892 33.7148775312 3 1.3659295932 37.1688349638 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.816566573280568 @@ 8 2 -197.816529242399696 @@ 8 3 -197.689598638432329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4045 % Double Excitation Contribution : 99.5955 % ||T1||/||T2|| : 0.0637 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 | 10 | | -0.042341 | | 3 6 | 1 1 | 8 | | 0.042354 | | 6 3 | 1 1 | 5 | | 0.014740 | | 7 2 | 1 1 | 3 | | -0.014736 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.705402 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.705604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.012720 Printed all double excitations greater than 0.199595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3541 % Double Excitation Contribution : 99.6459 % ||T1||/||T2|| : 0.0596 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 | 10 | | 0.039515 | | 3 6 | 1 1 | 8 | | 0.039523 | | 6 3 | 1 1 | 5 | | 0.013949 | | 7 2 | 1 1 | 3 | | 0.013946 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.705730 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.705887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011901 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2242 % Double Excitation Contribution : 9.7758 % ||T1||/||T2|| : 3.0380 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 | 10 | | -0.670460 | | 3 6 | 1 1 | 8 | | 0.670339 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.108477 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.160788 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.160822 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.108456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062533 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2388959994 33.7120750365 2 1.2389596089 33.7138059389 3 1.3386425907 36.4263178546 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.816632232189306 @@ 8 2 -197.816568622693381 @@ 8 3 -197.716885640941314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1501 % Double Excitation Contribution (+/-): 0.0454 % / 97.8045 % ||T1||/||T2|| : 0.1482 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 | 10 | | 0.100785 | | 3 6 | 1 1 | 8 | | 0.100796 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699056 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.029326 Printed all double excitations greater than 0.197838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5822 % Double Excitation Contribution (+/-): 0.0099 % / 98.4079 % ||T1||/||T2|| : 0.1268 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 | 10 | | -0.083555 | | 3 6 | 1 1 | 8 | | 0.083559 | | 6 3 | 1 1 | 5 | | -0.029552 | | 7 2 | 1 1 | 3 | | 0.029551 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.701389 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.025157 Printed all double excitations greater than 0.198412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5265 % Double Excitation Contribution (+/-): 1.4526 % / 2.0210 % ||T1||/||T2|| : 5.2715 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 | 10 | | 0.692758 | | 3 6 | 1 1 | 8 | | 0.692727 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.043742 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.045517 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.073425 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.073430 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.043738 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.045513 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.067444 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.067450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037275 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0555282316127546 Iter. 1: Coupled cluster CCSD energy : -199.0303575758850911 Iter. 2: Coupled cluster CCSD energy : -199.0397383690981883 Iter. 3: Coupled cluster CCSD energy : -199.0544764842589700 Iter. 4: Coupled cluster CCSD energy : -199.0557530515962696 Iter. 5: Coupled cluster CCSD energy : -199.0560226873797376 Iter. 6: Coupled cluster CCSD energy : -199.0560236210254175 Iter. 7: Coupled cluster CCSD energy : -199.0560568698714405 Iter. 8: Coupled cluster CCSD energy : -199.0560166961145967 Iter. 9: Coupled cluster CCSD energy : -199.0560114853609832 Iter. 10: Coupled cluster CCSD energy : -199.0560145015871285 Iter. 11: Coupled cluster CCSD energy : -199.0560123502973227 Iter. 12: Coupled cluster CCSD energy : -199.0560127767080587 Iter. 13: Coupled cluster CCSD energy : -199.0560120838137834 Iter. 14: Coupled cluster CCSD energy : -199.0560123874169847 Iter. 15: Coupled cluster CCSD energy : -199.0560125294663578 Iter. 16: Coupled cluster CCSD energy : -199.0560126622753216 Iter. 17: Coupled cluster CCSD energy : -199.0560126884074634 Iter. 18: Coupled cluster CCSD energy : -199.0560126840684347 CCSD energy converged to within 0.10D-07 is -199.056012684068 Final 2-norm of the CC vector function: 3.04236661D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5902796387 Total RSTAR energy: -199.0555282316 Total CCSD energy: -199.0560126841 +--------------------------------------------+ ! 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: 1541 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 0.1779822736 4.8431440288 2 0.1795935197 4.8869882649 3 0.5728988382 15.5893703994 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.878030410494915 @@ 1 2 -198.876419164414756 @@ 1 3 -198.483113845879615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0263 % Double Excitation Contribution : 99.9737 % ||T1||/||T2|| : 0.0162 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 | 11 | | 0.007538 | | 3 3 | 1 1 | 13 | | -0.007538 | | 6 6 | 1 1 | 21 | | -0.007986 | | 7 7 | 1 1 | 23 | | 0.007986 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.539521 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.539521 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.448083 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.448083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.003246 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0381 % Double Excitation Contribution : 99.9619 % ||T1||/||T2|| : 0.0195 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 | 11 | | -0.007588 | | 3 3 | 1 1 | 13 | | -0.007588 | | 5 5 | 1 1 | 15 | | -0.010520 | | 6 6 | 1 1 | 21 | | 0.008076 | | 7 7 | 1 1 | 23 | | 0.008076 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.535004 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.535004 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.453283 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.453283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003906 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6262 % Double Excitation Contribution : 91.3738 % ||T1||/||T2|| : 0.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.169312 | | 1 1 | 2 2 | 7 | | -0.077495 | | 5 5 | 1 1 | 15 | | 0.224301 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.907311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.058741 Printed all double excitations greater than 0.191179 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 0.8285549402 22.5461268160 2 1.2917850594 35.1512595683 3 1.3221226362 35.9767870256 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.227457743898071 @@ 1 2 -197.764227624657480 @@ 1 3 -197.733890047896551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4558 % Double Excitation Contribution (+/-): 0.0955 % / 3.4487 % ||T1||/||T2|| : 5.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.976136 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.162101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196424 Printed all double excitations greater than 0.037652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2474 % Double Excitation Contribution (+/-): 1.2051 % / 60.5475 % ||T1||/||T2|| : 0.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.182438 | | 1 1 | 1 2 | 6 | | -0.190270 | | 2 2 | 1 1 | 11 | | 0.173525 | | 3 3 | 1 1 | 13 | | 0.173525 | | 5 5 | 1 1 | 15 | | 0.464944 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.744212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.123689 Printed all double excitations greater than 0.157166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4351 % Double Excitation Contribution (+/-): 0.1602 % / 4.4047 % ||T1||/||T2|| : 4.5724 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 | 11 | | -0.572516 | | 3 3 | 1 1 | 13 | | -0.572516 | | 6 6 | 1 1 | 21 | | -0.334167 | | 7 7 | 1 1 | 23 | | -0.334167 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.045503 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.045503 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.175393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042731 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.0476515261 1.2966639842 2 0.5811966855 15.8151663114 3 1.0408953435 28.3242031131 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.008361157992653 @@ 2 2 -198.474815998542681 @@ 2 3 -198.015117340615660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5479 % Double Excitation Contribution : 19.4521 % ||T1||/||T2|| : 2.0349 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 | 13 | | 0.895567 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.423876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.179497 Printed all double excitations greater than 0.088209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3316 % Double Excitation Contribution : 80.6684 % ||T1||/||T2|| : 0.4895 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 | 5 | | 0.099326 | | 5 6 | 1 1 | 13 | | -0.421706 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.867752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.087935 Printed all double excitations greater than 0.179631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5059 % Double Excitation Contribution : 99.4941 % ||T1||/||T2|| : 0.0713 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 | 5 | | 0.052679 | | 1 2 | 3 1 | 7 | | -0.017712 | | 5 6 | 1 1 | 13 | | -0.026509 | | 5 6 | 3 1 | 15 | | -0.025811 | | 5 6 | 5 1 | 17 | | -0.020709 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.745407 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.649973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.014225 Printed all double excitations greater than 0.199493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.0258129005 0.7024047518 2 0.4996426154 13.5959671760 3 1.0203982576 27.7664490339 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.030199783616695 @@ 2 2 -198.556370068643702 @@ 2 3 -198.035614426499166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8521 % Double Excitation Contribution (+/-): 0.0941 % / 4.0538 % ||T1||/||T2|| : 4.8071 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 | 13 | | 0.975754 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.189295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8999 % Double Excitation Contribution (+/-): 1.1641 % / 59.9360 % ||T1||/||T2|| : 0.7979 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 | 5 | | -0.176038 | | 5 6 | 1 1 | 13 | | 0.584803 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.750191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.124740 Printed all double excitations greater than 0.156333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5858 % Double Excitation Contribution (+/-): 0.3206 % / 98.0935 % ||T1||/||T2|| : 0.1269 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 | 5 | | -0.090069 | | 1 2 | 3 1 | 7 | | 0.030730 | | 5 6 | 1 1 | 13 | | 0.037939 | | 5 6 | 3 1 | 15 | | 0.053732 | | 5 6 | 5 1 | 17 | | 0.043817 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.790836 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.583438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.025186 Printed all double excitations greater than 0.198408 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.0476515261 1.2966639842 2 0.5811966855 15.8151663114 3 1.0408953435 28.3242031131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.008361157992653 @@ 3 2 -198.474815998542681 @@ 3 3 -198.015117340615689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5479 % Double Excitation Contribution : 19.4521 % ||T1||/||T2|| : 2.0349 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 | 14 | | 0.895567 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.423876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.179497 Printed all double excitations greater than 0.088209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3316 % Double Excitation Contribution : 80.6684 % ||T1||/||T2|| : 0.4895 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 | 6 | | 0.099326 | | 5 7 | 1 1 | 14 | | -0.421706 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.867752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.087935 Printed all double excitations greater than 0.179631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5059 % Double Excitation Contribution : 99.4941 % ||T1||/||T2|| : 0.0713 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 | 6 | | 0.052679 | | 1 3 | 3 1 | 8 | | -0.017712 | | 5 7 | 1 1 | 14 | | -0.026509 | | 5 7 | 3 1 | 16 | | -0.025811 | | 5 7 | 5 1 | 18 | | -0.020709 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.745407 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.649973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.014225 Printed all double excitations greater than 0.199493 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.0258129005 0.7024047518 2 0.4996426154 13.5959671760 3 1.0203982576 27.7664490339 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.030199783616723 @@ 3 2 -198.556370068643730 @@ 3 3 -198.035614426499166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8521 % Double Excitation Contribution (+/-): 0.0941 % / 4.0538 % ||T1||/||T2|| : 4.8071 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 | 14 | | 0.975754 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.189295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8999 % Double Excitation Contribution (+/-): 1.1641 % / 59.9360 % ||T1||/||T2|| : 0.7979 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 | 6 | | -0.176038 | | 5 7 | 1 1 | 14 | | 0.584803 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.750191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.124740 Printed all double excitations greater than 0.156333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5858 % Double Excitation Contribution (+/-): 0.3206 % / 98.0935 % ||T1||/||T2|| : 0.1269 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 | 6 | | -0.090069 | | 1 3 | 3 1 | 8 | | 0.030730 | | 5 7 | 1 1 | 14 | | 0.037939 | | 5 7 | 3 1 | 16 | | 0.053732 | | 5 7 | 5 1 | 18 | | 0.043817 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.790836 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.583438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.025186 Printed all double excitations greater than 0.198408 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.1779828145 4.8431587472 2 0.6863919510 18.6776750964 3 1.4539093684 39.5628864307 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.878029869602585 @@ 4 2 -198.369620733102465 @@ 4 3 -197.602103315643632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 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 | 5 | | -0.005350 | | 3 2 | 1 1 | 3 | | -0.005350 | | 6 7 | 1 1 | 10 | | 0.005668 | | 7 6 | 1 1 | 8 | | 0.005667 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.765797 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.636010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002304 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution : 99.9386 % ||T1||/||T2|| : 0.0248 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 | 5 | | 0.013473 | | 3 2 | 1 1 | 3 | | 0.013473 | | 6 7 | 1 1 | 10 | | 0.010607 | | 7 6 | 1 1 | 8 | | 0.010607 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.615918 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.745787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.004954 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4121 % Double Excitation Contribution : 5.5879 % ||T1||/||T2|| : 4.1104 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 | 5 | | -0.650627 | | 3 2 | 1 1 | 3 | | 0.650547 | | 6 7 | 1 1 | 10 | | -0.220907 | | 7 6 | 1 1 | 8 | | 0.220878 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.083958 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.083967 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.114025 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.114038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047278 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.1760148944 4.7896089169 2 0.5989238722 16.2975475997 3 1.3990967932 38.0713603879 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.879997789717805 @@ 4 2 -198.457088811842226 @@ 4 3 -197.656915890824109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0517 % Double Excitation Contribution (+/-): 0.0284 % / 99.9199 % ||T1||/||T2|| : 0.0227 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 | 5 | | 0.010056 | | 3 2 | 1 1 | 3 | | -0.010056 | | 6 7 | 1 1 | 10 | | -0.011587 | | 7 6 | 1 1 | 8 | | 0.011587 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.779369 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.618596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.004546 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2177 % Double Excitation Contribution (+/-): 0.0641 % / 99.7182 % ||T1||/||T2|| : 0.0467 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 | 5 | | -0.025625 | | 3 2 | 1 1 | 3 | | 0.025625 | | 6 7 | 1 1 | 10 | | -0.019551 | | 7 6 | 1 1 | 8 | | 0.019551 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.597613 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.759312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.009331 Printed all double excitations greater than 0.199782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5984 % Double Excitation Contribution (+/-): 0.1117 % / 2.2899 % ||T1||/||T2|| : 6.3749 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 | 5 | | 0.630195 | | 3 2 | 1 1 | 3 | | 0.630195 | | 6 7 | 1 1 | 10 | | 0.301196 | | 7 6 | 1 1 | 8 | | 0.301196 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.076837 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.076837 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.046561 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.046561 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044540 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030994 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.4824793495 13.1289309521 2 0.6817080857 18.5502206378 3 0.7305057712 19.8780732076 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.573533334585989 @@ 5 2 -198.374304598413943 @@ 5 3 -198.325506912873806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1702 % Double Excitation Contribution : 8.8298 % ||T1||/||T2|| : 3.2133 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 | 7 | | 0.928581 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102900 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.127213 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.143588 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.143588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190966 Printed all double excitations greater than 0.059430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0621 % Double Excitation Contribution : 99.9379 % ||T1||/||T2|| : 0.0249 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 | 22 | | -0.013585 | | 3 7 | 1 1 | 24 | | 0.013585 | | 6 2 | 1 1 | 13 | | -0.010640 | | 7 3 | 1 1 | 15 | | 0.010640 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.683795 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.683795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.004985 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7558 % Double Excitation Contribution : 94.2442 % ||T1||/||T2|| : 0.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.174159 | | 5 1 | 1 2 | 7 | | 0.161845 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.650976 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.650976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.047983 Printed all double excitations greater than 0.194159 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.0347568222 0.9457812425 2 0.1830639106 4.9814224061 3 0.8941508451 24.3310821888 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.021255861880178 @@ 5 2 -198.872948773477049 @@ 5 3 -198.161861838925404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6399 % Double Excitation Contribution (+/-): 0.0827 % / 0.2773 % ||T1||/||T2|| : 16.6348 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 | 7 | | 0.994622 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014214 | | 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.012389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.012001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1552 % Double Excitation Contribution (+/-): 0.0281 % / 99.8167 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.012419 | | 3 7 | 1 1 | 24 | | 0.012419 | | 5 1 | 1 1 | 1 | | 0.009464 | | 5 1 | 1 2 | 7 | | 0.030242 | | 6 2 | 1 1 | 13 | | -0.009703 | | 7 3 | 1 1 | 15 | | -0.009703 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.703444 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.703444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.007879 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0614 % Double Excitation Contribution (+/-): 0.0897 % / 4.8489 % ||T1||/||T2|| : 4.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.968842 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.201061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044446 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.0700234576 1.9054352093 2 0.5557798593 15.1235392877 3 1.0273466484 27.9555243669 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.985989226439244 @@ 6 2 -198.500232824763572 @@ 6 3 -198.028666035650645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6218 % Double Excitation Contribution : 25.3782 % ||T1||/||T2|| : 1.7148 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 | 5 | | 0.862091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.488984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.172768 Printed all double excitations greater than 0.100754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6832 % Double Excitation Contribution : 74.3168 % ||T1||/||T2|| : 0.5879 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 | 5 | | -0.490851 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.831002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.101357 Printed all double excitations greater than 0.172414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5039 % Double Excitation Contribution : 99.4961 % ||T1||/||T2|| : 0.0712 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 | 14 | | 0.056063 | | 1 6 | 3 1 | 16 | | -0.019622 | | 5 2 | 1 1 | 5 | | -0.022734 | | 5 2 | 3 1 | 7 | | -0.022780 | | 5 2 | 5 1 | 9 | | -0.018975 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.698038 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.703009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.014198 Printed all double excitations greater than 0.199495 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.0611947112 1.6651927976 2 0.4678051758 12.7296263737 3 1.0420156285 28.3546876212 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.994817972885755 @@ 6 2 -198.588207508282721 @@ 6 3 -198.013997055519155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1659 % Double Excitation Contribution (+/-): 0.0808 % / 5.7533 % ||T1||/||T2|| : 4.0175 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 | 5 | | 0.967497 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.230708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1940 % Double Excitation Contribution (+/-): 0.9113 % / 49.8946 % ||T1||/||T2|| : 0.9840 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 | 14 | | 0.174201 | | 5 2 | 1 1 | 5 | | -0.668030 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.682092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.140277 Printed all double excitations greater than 0.142557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9839 % Double Excitation Contribution (+/-): 0.3411 % / 97.6750 % ||T1||/||T2|| : 0.1423 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 | 14 | | 0.118040 | | 1 6 | 3 1 | 16 | | -0.038117 | | 5 2 | 3 1 | 7 | | -0.044710 | | 5 2 | 5 1 | 9 | | -0.039035 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.685742 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.702103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.028170 Printed all double excitations greater than 0.198006 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.0700234576 1.9054352093 2 0.5557798593 15.1235392877 3 1.0273466484 27.9555243669 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.985989226439244 @@ 7 2 -198.500232824763572 @@ 7 3 -198.028666035650645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6218 % Double Excitation Contribution : 25.3782 % ||T1||/||T2|| : 1.7148 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 | 6 | | 0.862091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.488984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.172768 Printed all double excitations greater than 0.100754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6832 % Double Excitation Contribution : 74.3168 % ||T1||/||T2|| : 0.5879 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 | 6 | | -0.490851 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.831002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.101357 Printed all double excitations greater than 0.172414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5039 % Double Excitation Contribution : 99.4961 % ||T1||/||T2|| : 0.0712 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 | 15 | | 0.056063 | | 1 7 | 3 1 | 17 | | -0.019622 | | 5 3 | 1 1 | 6 | | -0.022734 | | 5 3 | 3 1 | 8 | | -0.022780 | | 5 3 | 5 1 | 10 | | -0.018975 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.698038 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.703009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.014198 Printed all double excitations greater than 0.199495 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.0611947112 1.6651927976 2 0.4678051758 12.7296263737 3 1.0420156285 28.3546876212 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.994817972885755 @@ 7 2 -198.588207508282721 @@ 7 3 -198.013997055519184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1659 % Double Excitation Contribution (+/-): 0.0808 % / 5.7533 % ||T1||/||T2|| : 4.0175 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 | 6 | | 0.967497 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.230708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1940 % Double Excitation Contribution (+/-): 0.9113 % / 49.8946 % ||T1||/||T2|| : 0.9840 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 | 15 | | 0.174201 | | 5 3 | 1 1 | 6 | | -0.668030 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.682092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.140277 Printed all double excitations greater than 0.142557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9839 % Double Excitation Contribution (+/-): 0.3411 % / 97.6750 % ||T1||/||T2|| : 0.1423 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 | 15 | | 0.118040 | | 1 7 | 3 1 | 17 | | -0.038117 | | 5 3 | 3 1 | 8 | | -0.044710 | | 5 3 | 5 1 | 10 | | -0.039035 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.685742 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.702103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.028170 Printed all double excitations greater than 0.198006 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.1810185613 4.9257656202 2 0.6817080856 18.5502206375 3 1.4194854101 38.6261628738 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.874994122785949 @@ 8 2 -198.374304598425454 @@ 8 3 -197.636527274000684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0139 % Double Excitation Contribution : 99.9861 % ||T1||/||T2|| : 0.0118 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 | 10 | | -0.006359 | | 3 6 | 1 1 | 8 | | 0.006359 | | 6 3 | 1 1 | 5 | | 0.004834 | | 7 2 | 1 1 | 3 | | -0.004834 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.704058 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.704058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.002355 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0621 % Double Excitation Contribution : 99.9379 % ||T1||/||T2|| : 0.0249 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 | 10 | | 0.013585 | | 3 6 | 1 1 | 8 | | 0.013585 | | 6 3 | 1 1 | 5 | | 0.010640 | | 7 2 | 1 1 | 3 | | 0.010640 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.683795 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.683795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.004985 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3938 % Double Excitation Contribution : 4.6062 % ||T1||/||T2|| : 4.5508 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 | 10 | | -0.670195 | | 3 6 | 1 1 | 8 | | 0.670119 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104019 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104029 | | 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.062594 | | 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.062598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042924 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.1822524177 4.9593405622 2 0.5930274072 16.1370966253 3 1.3710298853 37.3076209725 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.873760266331971 @@ 8 2 -198.462985276832399 @@ 8 3 -197.684982798757204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0546 % Double Excitation Contribution (+/-): 0.0280 % / 99.9173 % ||T1||/||T2|| : 0.0234 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 | 10 | | 0.012583 | | 3 6 | 1 1 | 8 | | 0.012583 | | 6 3 | 1 1 | 5 | | -0.009600 | | 7 2 | 1 1 | 3 | | -0.009600 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703823 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.004675 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2177 % Double Excitation Contribution (+/-): 0.0645 % / 99.7178 % ||T1||/||T2|| : 0.0467 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 | 10 | | -0.025301 | | 3 6 | 1 1 | 8 | | 0.025301 | | 6 3 | 1 1 | 5 | | -0.019955 | | 7 2 | 1 1 | 3 | | 0.019955 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.683034 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.683034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.009331 Printed all double excitations greater than 0.199782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2400 % Double Excitation Contribution (+/-): 0.1593 % / 1.6007 % ||T1||/||T2|| : 7.4712 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 | 10 | | 0.659681 | | 3 6 | 1 1 | 8 | | 0.659679 | | 6 3 | 1 1 | 5 | | 0.236433 | | 7 2 | 1 1 | 3 | | 0.236433 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044825 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044825 | | 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.037316 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.054591 | | 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.037315 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.054591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026533 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0560126840684347 Iter. 1: Coupled cluster CC3 energy : -199.0760160631766382 Iter. 2: Coupled cluster CC3 energy : -199.0736941282839041 Iter. 3: Coupled cluster CC3 energy : -199.0781024778565609 Iter. 4: Coupled cluster CC3 energy : -199.0782827196460971 Iter. 5: Coupled cluster CC3 energy : -199.0782407359080821 Iter. 6: Coupled cluster CC3 energy : -199.0783008992833629 Iter. 7: Coupled cluster CC3 energy : -199.0782430242770147 Iter. 8: Coupled cluster CC3 energy : -199.0782975210300094 Iter. 9: Coupled cluster CC3 energy : -199.0782871860498346 Iter. 10: Coupled cluster CC3 energy : -199.0782884407047959 Iter. 11: Coupled cluster CC3 energy : -199.0782855547243173 Iter. 12: Coupled cluster CC3 energy : -199.0782860953609372 Iter. 13: Coupled cluster CC3 energy : -199.0782859510653964 Iter. 14: Coupled cluster CC3 energy : -199.0782858372349153 Iter. 15: Coupled cluster CC3 energy : -199.0782860404521841 Iter. 16: Coupled cluster CC3 energy : -199.0782862040792338 Iter. 17: Coupled cluster CC3 energy : -199.0782862315838599 Iter. 18: Coupled cluster CC3 energy : -199.0782862309717700 CC3 energy converged to within 0.10D-07 is -199.078286230972 Final 2-norm of the CC vector function: 6.31846849D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5902796387 Total RSTAR energy: -199.0560126841 Total CC3 energy: -199.0782862310 +--------------------------------------------+ ! 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: 1541 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= 0.572899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0822260563 2.2374848108 2 0.0846604589 2.3037282737 3 0.4887711941 13.3001407532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.996060174645550 @@ 1 2 -198.993625772102121 @@ 1 3 -198.589515036881437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0201 % Double Excitation Contribution : 99.9799 % ||T1||/||T2|| : 0.0142 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 | 11 | | 0.006391 | | 3 3 | 1 1 | 13 | | -0.006391 | | 6 6 | 1 1 | 21 | | -0.006963 | | 7 7 | 1 1 | 23 | | 0.006963 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.548925 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.548925 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.436515 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.436515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.002834 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0289 % Double Excitation Contribution : 99.9711 % ||T1||/||T2|| : 0.0170 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 | 11 | | -0.006436 | | 3 3 | 1 1 | 13 | | -0.006436 | | 5 5 | 1 1 | 15 | | -0.008987 | | 6 6 | 1 1 | 21 | | 0.007092 | | 7 7 | 1 1 | 23 | | 0.007092 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.539637 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.539637 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.447711 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.447711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003401 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4229 % Double Excitation Contribution : 94.5771 % ||T1||/||T2|| : 0.2395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.132137 | | 1 1 | 2 2 | 7 | | -0.058860 | | 5 5 | 1 1 | 15 | | 0.178296 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.207898 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.207898 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.811838 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.277660 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.277660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.046574 Printed all double excitations greater than 0.194501 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= 0.488771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084039 2.286817 2 0.086448 2.352357 3 0.491292 13.368735 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= 0.491292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083986 2.285372 2 0.086395 2.350927 3 0.491223 13.366845 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.587063699499879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution : 99.9797 % ||T1||/||T2|| : 0.0142 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 | 11 | | 0.006422 | | 3 3 | 1 1 | 13 | | -0.006422 | | 6 6 | 1 1 | 21 | | -0.006994 | | 7 7 | 1 1 | 23 | | 0.006994 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.548566 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.548566 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.436960 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.436960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.002846 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0291 % Double Excitation Contribution : 99.9709 % ||T1||/||T2|| : 0.0170 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 | 11 | | -0.006462 | | 3 3 | 1 1 | 13 | | -0.006462 | | 5 5 | 1 1 | 15 | | -0.008994 | | 6 6 | 1 1 | 21 | | 0.007114 | | 7 7 | 1 1 | 23 | | 0.007114 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.539446 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.539446 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.447939 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.447939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003409 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5059 % Double Excitation Contribution : 94.4941 % ||T1||/||T2|| : 0.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.133471 | | 1 1 | 2 2 | 7 | | -0.059489 | | 5 5 | 1 1 | 15 | | 0.179418 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.203442 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.203442 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.817310 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.272198 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.272198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.046929 Printed all double excitations greater than 0.194416 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= 0.086395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091879 2.500155 2 0.094192 2.563100 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= 0.094192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091739 2.496352 2 0.094054 2.559337 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= 0.094054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091742 2.496419 2 0.094056 2.559404 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.984229872995030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.006534 | | 3 3 | 1 1 | 13 | | -0.006534 | | 6 6 | 1 1 | 21 | | -0.007093 | | 7 7 | 1 1 | 23 | | 0.007093 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.547149 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.547149 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.438711 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.438711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.002885 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0298 % Double Excitation Contribution : 99.9702 % ||T1||/||T2|| : 0.0173 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 | 11 | | -0.006584 | | 3 3 | 1 1 | 13 | | -0.006584 | | 5 5 | 1 1 | 15 | | -0.009053 | | 6 6 | 1 1 | 21 | | 0.007210 | | 7 7 | 1 1 | 23 | | 0.007210 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.538685 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.538685 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.448843 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.448843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003450 Printed all double excitations greater than 0.199970 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091783 2.497548 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.986503012615032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.006534 | | 3 3 | 1 1 | 13 | | -0.006534 | | 6 6 | 1 1 | 21 | | -0.007093 | | 7 7 | 1 1 | 23 | | 0.007093 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.547149 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.547149 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.438711 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.438711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.002885 Printed all double excitations greater than 0.199979 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.322123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8263236274 22.4854097071 2 1.1878653368 32.3234600682 3 1.3114264192 35.6857281547 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.251962603565119 @@ 1 2 -197.890420894214770 @@ 1 3 -197.766859811818279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6888 % Double Excitation Contribution (+/-): 0.0894 % / 5.2218 % ||T1||/||T2|| : 4.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.967390 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.207751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.194616 Printed all double excitations greater than 0.046092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1621 % Double Excitation Contribution (+/-): 1.2390 % / 57.5989 % ||T1||/||T2|| : 0.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.155181 | | 5 5 | 1 1 | 15 | | 0.593864 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.738018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.128315 Printed all double excitations greater than 0.153412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8043 % Double Excitation Contribution (+/-): 0.1435 % / 4.0522 % ||T1||/||T2|| : 4.7785 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 | 11 | | -0.583350 | | 3 3 | 1 1 | 13 | | -0.583350 | | 6 6 | 1 1 | 21 | | -0.347544 | | 7 7 | 1 1 | 23 | | -0.347544 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.107163 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.107163 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.049365 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.043514 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043514 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.065165 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.065165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040967 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= 1.311426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826372 22.486726 2 1.188187 32.332224 3 1.311458 35.686579 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.766828533065450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6942 % Double Excitation Contribution (+/-): 0.0894 % / 5.2164 % ||T1||/||T2|| : 4.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.967418 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.207622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.194622 Printed all double excitations greater than 0.046069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1449 % Double Excitation Contribution (+/-): 1.2394 % / 57.6158 % ||T1||/||T2|| : 0.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.155258 | | 5 5 | 1 1 | 15 | | 0.593648 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.738103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.128289 Printed all double excitations greater than 0.153434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8049 % Double Excitation Contribution (+/-): 0.1433 % / 4.0518 % ||T1||/||T2|| : 4.7788 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 | 11 | | -0.583373 | | 3 3 | 1 1 | 13 | | -0.583373 | | 6 6 | 1 1 | 21 | | -0.347496 | | 7 7 | 1 1 | 23 | | -0.347496 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.107137 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.107137 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.049508 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.043486 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043486 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.065156 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.065156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040964 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= 1.188187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826984 22.503376 2 1.191799 32.430495 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= 1.191799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826969 22.502975 2 1.191698 32.427739 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= 1.191698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826969 22.502984 2 1.191700 32.427812 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.886586047620312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7531 % Double Excitation Contribution (+/-): 0.0894 % / 5.1575 % ||T1||/||T2|| : 4.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.967707 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.206301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9671 % Double Excitation Contribution (+/-): 1.2424 % / 57.7905 % ||T1||/||T2|| : 0.8330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.156054 | | 5 5 | 1 1 | 15 | | 0.591155 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.738912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.128011 Printed all double excitations greater than 0.153666 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828565 22.546401 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.828565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828563 22.546348 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 -198.249723148271158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9058 % Double Excitation Contribution (+/-): 0.0894 % / 5.0048 % ||T1||/||T2|| : 4.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.968461 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.202799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.040895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0356012965 0.9687605567 2 0.4798635731 13.0577520550 3 0.9309508302 25.3324607215 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.042684934499960 @@ 2 2 -198.598422657906696 @@ 2 3 -198.147335400759914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5835 % Double Excitation Contribution : 28.4165 % ||T1||/||T2|| : 1.5872 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 | 13 | | 0.844280 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.518698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.169214 Printed all double excitations greater than 0.106614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6123 % Double Excitation Contribution : 74.3877 % ||T1||/||T2|| : 0.5868 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 | 13 | | -0.494735 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.838299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.101217 Printed all double excitations greater than 0.172497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3821 % Double Excitation Contribution : 99.6179 % ||T1||/||T2|| : 0.0619 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 | 5 | | 0.044126 | | 1 2 | 3 1 | 7 | | -0.015568 | | 5 6 | 1 1 | 13 | | -0.026243 | | 5 6 | 3 1 | 15 | | -0.023062 | | 5 6 | 5 1 | 17 | | -0.018287 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.751622 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.644441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.012364 Printed all double excitations greater than 0.199617 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= 0.930951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036372 0.989727 2 0.483566 13.158502 3 0.933595 25.404419 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= 0.933595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036353 0.989225 2 0.483482 13.156210 3 0.933533 25.402739 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.144752735660660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8616 % Double Excitation Contribution : 28.1384 % ||T1||/||T2|| : 1.5981 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 | 13 | | 0.845922 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.516044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.169542 Printed all double excitations greater than 0.106091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4590 % Double Excitation Contribution : 74.5410 % ||T1||/||T2|| : 0.5844 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 | 13 | | -0.493020 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.838848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.100914 Printed all double excitations greater than 0.172674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3860 % Double Excitation Contribution : 99.6140 % ||T1||/||T2|| : 0.0622 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 | 5 | | 0.044340 | | 1 2 | 3 1 | 7 | | -0.015610 | | 5 6 | 1 1 | 13 | | -0.026471 | | 5 6 | 3 1 | 15 | | -0.023091 | | 5 6 | 5 1 | 17 | | -0.018337 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.751334 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.644697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.012425 Printed all double excitations greater than 0.199614 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= 0.483482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039138 1.064996 2 0.496149 13.500913 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= 0.496149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039065 1.063019 2 0.495843 13.492570 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= 0.495843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039067 1.063066 2 0.495851 13.492781 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.582435633294750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8043 % Double Excitation Contribution : 27.1957 % ||T1||/||T2|| : 1.6362 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 | 13 | | 0.851465 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.506933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.170651 Printed all double excitations greater than 0.104299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9125 % Double Excitation Contribution : 75.0875 % ||T1||/||T2|| : 0.5760 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 | 13 | | -0.486887 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.840909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.099825 Printed all double excitations greater than 0.173306 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.039067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041417 1.127008 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041406 1.126708 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.036880479340624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5573 % Double Excitation Contribution : 26.4427 % ||T1||/||T2|| : 1.6679 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 | 13 | | 0.855865 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.499531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.171531 Printed all double excitations greater than 0.102845 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.020398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0210936298 0.5739868656 2 0.3896665509 10.6033662294 3 0.9100507506 24.7637406253 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.057192601144834 @@ 2 2 -198.688619680104665 @@ 2 3 -198.168235480367571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2688 % Double Excitation Contribution (+/-): 0.0813 % / 6.6499 % ||T1||/||T2|| : 3.7224 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 | 13 | | 0.962693 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.247916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2289 % Double Excitation Contribution (+/-): 0.9942 % / 50.7769 % ||T1||/||T2|| : 0.9652 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 | 5 | | -0.146763 | | 5 6 | 1 1 | 13 | | 0.671990 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.695236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.138894 Printed all double excitations greater than 0.143904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1532 % Double Excitation Contribution (+/-): 0.3337 % / 98.5131 % ||T1||/||T2|| : 0.1080 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 | 5 | | -0.072933 | | 1 2 | 3 1 | 7 | | 0.025570 | | 5 6 | 1 1 | 13 | | 0.036240 | | 5 6 | 3 1 | 15 | | 0.049195 | | 5 6 | 5 1 | 17 | | 0.039847 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.819451 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.547198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.021478 Printed all double excitations greater than 0.198843 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= 0.910051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021673 0.589750 2 0.393641 10.711504 3 0.912796 24.838435 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= 0.912796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021659 0.589382 2 0.393545 10.708905 3 0.912730 24.836650 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.165556106163649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3600 % Double Excitation Contribution (+/-): 0.0815 % / 6.5585 % ||T1||/||T2|| : 3.7497 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 | 13 | | 0.963162 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.246105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193246 Printed all double excitations greater than 0.051536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0381 % Double Excitation Contribution (+/-): 1.0004 % / 50.9615 % ||T1||/||T2|| : 0.9615 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 | 5 | | -0.147804 | | 5 6 | 1 1 | 13 | | 0.670160 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.696235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.138619 Printed all double excitations greater than 0.144169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1653 % Double Excitation Contribution (+/-): 0.3332 % / 98.5015 % ||T1||/||T2|| : 0.1086 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 | 5 | | -0.073437 | | 1 2 | 3 1 | 7 | | 0.025711 | | 5 6 | 1 1 | 13 | | 0.036589 | | 5 6 | 3 1 | 15 | | 0.049228 | | 5 6 | 5 1 | 17 | | 0.039901 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.818091 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.549082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.021590 Printed all double excitations greater than 0.198831 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= 0.393545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024053 0.654503 2 0.408888 11.126397 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= 0.408888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023990 0.652810 2 0.408499 11.115811 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= 0.408499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023991 0.652841 2 0.408508 11.116069 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.669778203742482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7002 % Double Excitation Contribution (+/-): 0.0820 % / 6.2179 % ||T1||/||T2|| : 3.8566 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 | 13 | | 0.964909 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.239233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2333 % Double Excitation Contribution (+/-): 1.0238 % / 51.7430 % ||T1||/||T2|| : 0.9461 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 | 5 | | -0.151814 | | 5 6 | 1 1 | 13 | | 0.662528 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.700594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.137453 Printed all double excitations greater than 0.145281 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025481 0.693365 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025480 0.693344 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 -199.052806292127030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution (+/-): 0.0823 % / 6.0242 % ||T1||/||T2|| : 3.9212 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 | 13 | | 0.965899 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.235235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049423 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.040895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0356012965 0.9687605567 2 0.4798635731 13.0577520550 3 0.9309508302 25.3324607215 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.042684934499960 @@ 3 2 -198.598422657906696 @@ 3 3 -198.147335400759914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5835 % Double Excitation Contribution : 28.4165 % ||T1||/||T2|| : 1.5872 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 | 14 | | 0.844280 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.518698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.169214 Printed all double excitations greater than 0.106614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6123 % Double Excitation Contribution : 74.3877 % ||T1||/||T2|| : 0.5868 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 | 14 | | -0.494735 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.838299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.101217 Printed all double excitations greater than 0.172497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3821 % Double Excitation Contribution : 99.6179 % ||T1||/||T2|| : 0.0619 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 | 6 | | 0.044126 | | 1 3 | 3 1 | 8 | | -0.015568 | | 5 7 | 1 1 | 14 | | -0.026243 | | 5 7 | 3 1 | 16 | | -0.023062 | | 5 7 | 5 1 | 18 | | -0.018287 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.751622 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.644441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.012364 Printed all double excitations greater than 0.199617 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= 0.930951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036372 0.989727 2 0.483566 13.158502 3 0.933595 25.404419 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= 0.933595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036353 0.989225 2 0.483482 13.156210 3 0.933533 25.402739 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.144752735660688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8616 % Double Excitation Contribution : 28.1384 % ||T1||/||T2|| : 1.5981 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 | 14 | | 0.845922 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.516044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.169542 Printed all double excitations greater than 0.106091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4590 % Double Excitation Contribution : 74.5410 % ||T1||/||T2|| : 0.5844 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 | 14 | | -0.493020 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.838848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.100914 Printed all double excitations greater than 0.172674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3860 % Double Excitation Contribution : 99.6140 % ||T1||/||T2|| : 0.0622 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 | 6 | | 0.044340 | | 1 3 | 3 1 | 8 | | -0.015610 | | 5 7 | 1 1 | 14 | | -0.026471 | | 5 7 | 3 1 | 16 | | -0.023091 | | 5 7 | 5 1 | 18 | | -0.018337 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.751334 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.644697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.012425 Printed all double excitations greater than 0.199614 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= 0.483482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039138 1.064996 2 0.496149 13.500913 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= 0.496149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039065 1.063019 2 0.495843 13.492570 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= 0.495843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039067 1.063066 2 0.495851 13.492781 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.582435633294779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8043 % Double Excitation Contribution : 27.1957 % ||T1||/||T2|| : 1.6362 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 | 14 | | 0.851465 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.506933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.170651 Printed all double excitations greater than 0.104299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9125 % Double Excitation Contribution : 75.0875 % ||T1||/||T2|| : 0.5760 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 | 14 | | -0.486887 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.840909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.099825 Printed all double excitations greater than 0.173306 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.039067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041417 1.127008 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041406 1.126708 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.036880479340624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5573 % Double Excitation Contribution : 26.4427 % ||T1||/||T2|| : 1.6679 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 | 14 | | 0.855865 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.499531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.171531 Printed all double excitations greater than 0.102845 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.020398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0210936298 0.5739868656 2 0.3896665509 10.6033662294 3 0.9100507506 24.7637406253 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.057192601144834 @@ 3 2 -198.688619680104665 @@ 3 3 -198.168235480367571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2688 % Double Excitation Contribution (+/-): 0.0813 % / 6.6499 % ||T1||/||T2|| : 3.7224 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 | 14 | | 0.962693 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.247916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2289 % Double Excitation Contribution (+/-): 0.9942 % / 50.7769 % ||T1||/||T2|| : 0.9652 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 | 6 | | -0.146763 | | 5 7 | 1 1 | 14 | | 0.671990 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.695236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.138894 Printed all double excitations greater than 0.143904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1532 % Double Excitation Contribution (+/-): 0.3337 % / 98.5131 % ||T1||/||T2|| : 0.1080 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 | 6 | | -0.072933 | | 1 3 | 3 1 | 8 | | 0.025570 | | 5 7 | 1 1 | 14 | | 0.036240 | | 5 7 | 3 1 | 16 | | 0.049195 | | 5 7 | 5 1 | 18 | | 0.039847 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.819451 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.547198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.021478 Printed all double excitations greater than 0.198843 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= 0.910051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021673 0.589750 2 0.393641 10.711504 3 0.912796 24.838435 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= 0.912796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021659 0.589382 2 0.393545 10.708905 3 0.912730 24.836650 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.165556106163649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3600 % Double Excitation Contribution (+/-): 0.0815 % / 6.5585 % ||T1||/||T2|| : 3.7497 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 | 14 | | 0.963162 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.246105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193246 Printed all double excitations greater than 0.051536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0381 % Double Excitation Contribution (+/-): 1.0004 % / 50.9615 % ||T1||/||T2|| : 0.9615 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 | 6 | | -0.147804 | | 5 7 | 1 1 | 14 | | 0.670160 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.696235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.138619 Printed all double excitations greater than 0.144169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1653 % Double Excitation Contribution (+/-): 0.3332 % / 98.5015 % ||T1||/||T2|| : 0.1086 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 | 6 | | -0.073437 | | 1 3 | 3 1 | 8 | | 0.025711 | | 5 7 | 1 1 | 14 | | 0.036589 | | 5 7 | 3 1 | 16 | | 0.049228 | | 5 7 | 5 1 | 18 | | 0.039901 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.818091 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.549082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.021590 Printed all double excitations greater than 0.198831 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= 0.393545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024053 0.654503 2 0.408888 11.126397 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= 0.408888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023990 0.652810 2 0.408499 11.115811 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= 0.408499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023991 0.652841 2 0.408508 11.116069 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.669778203742482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7002 % Double Excitation Contribution (+/-): 0.0820 % / 6.2179 % ||T1||/||T2|| : 3.8566 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 | 14 | | 0.964909 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.239233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2333 % Double Excitation Contribution (+/-): 1.0238 % / 51.7430 % ||T1||/||T2|| : 0.9461 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 | 6 | | -0.151814 | | 5 7 | 1 1 | 14 | | 0.662528 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.700594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.137453 Printed all double excitations greater than 0.145281 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025481 0.693365 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025480 0.693344 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 -199.052806292127030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution (+/-): 0.0823 % / 6.0242 % ||T1||/||T2|| : 3.9212 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 | 14 | | 0.965899 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.235235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049423 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.453909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0579762124 1.5776129904 2 0.4251182560 11.5680561988 3 1.4448720543 39.3169686042 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.020310018582535 @@ 4 2 -198.653167974968255 @@ 4 3 -197.633414176656601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0091 % Double Excitation Contribution : 99.9909 % ||T1||/||T2|| : 0.0095 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 | 5 | | -0.004232 | | 3 2 | 1 1 | 3 | | -0.004232 | | 6 7 | 1 1 | 10 | | 0.004675 | | 7 6 | 1 1 | 8 | | 0.004675 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.788547 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.607646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0155 % Double Excitation Contribution : 99.9845 % ||T1||/||T2|| : 0.0124 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 | 5 | | 0.006639 | | 3 2 | 1 1 | 3 | | 0.006639 | | 6 7 | 1 1 | 10 | | 0.004825 | | 7 6 | 1 1 | 8 | | 0.004825 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.602549 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.782942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.002488 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9552 % Double Excitation Contribution : 11.0448 % ||T1||/||T2|| : 2.8380 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 | 5 | | -0.634275 | | 3 2 | 1 1 | 3 | | 0.634224 | | 6 7 | 1 1 | 10 | | -0.206163 | | 7 6 | 1 1 | 8 | | 0.206149 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.127868 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.127887 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.163244 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.163262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.188632 Printed all double excitations greater than 0.066468 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= 1.444872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058291 1.586180 2 0.426180 11.596938 3 1.444914 39.318114 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.633372099675171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0091 % Double Excitation Contribution : 99.9909 % ||T1||/||T2|| : 0.0095 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 | 5 | | -0.004237 | | 3 2 | 1 1 | 3 | | -0.004237 | | 6 7 | 1 1 | 10 | | 0.004680 | | 7 6 | 1 1 | 8 | | 0.004680 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.788385 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.607854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution : 99.9844 % ||T1||/||T2|| : 0.0125 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 | 5 | | 0.006661 | | 3 2 | 1 1 | 3 | | 0.006661 | | 6 7 | 1 1 | 10 | | 0.004846 | | 7 6 | 1 1 | 8 | | 0.004846 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.602711 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.782733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.002497 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9814 % Double Excitation Contribution : 11.0186 % ||T1||/||T2|| : 2.8418 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 | 5 | | -0.634327 | | 3 2 | 1 1 | 3 | | 0.634279 | | 6 7 | 1 1 | 10 | | -0.206316 | | 7 6 | 1 1 | 8 | | 0.206302 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.127811 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.127828 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.162972 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.162988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.188660 Printed all double excitations greater than 0.066388 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= 0.426180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085345 2.322364 2 0.506195 13.774272 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= 0.506195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083669 2.276747 2 0.501816 13.655118 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= 0.501816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083762 2.279284 2 0.502062 13.661797 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= 0.502062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083757 2.279142 2 0.502048 13.661419 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 -198.576238294004952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0101 % Double Excitation Contribution : 99.9899 % ||T1||/||T2|| : 0.0101 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 | 5 | | -0.004547 | | 3 2 | 1 1 | 3 | | -0.004547 | | 6 7 | 1 1 | 10 | | 0.004949 | | 7 6 | 1 1 | 8 | | 0.004949 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.778702 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.620124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002015 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 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 | 5 | | 0.008594 | | 3 2 | 1 1 | 3 | | 0.008594 | | 6 7 | 1 1 | 10 | | 0.006461 | | 7 6 | 1 1 | 8 | | 0.006461 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.611258 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.769424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.003180 Printed all double excitations greater than 0.199975 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091926 2.501432 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091779 2.497431 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091782 2.497503 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.986504667485036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0105 % Double Excitation Contribution : 99.9895 % ||T1||/||T2|| : 0.0102 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 | 5 | | -0.004638 | | 3 2 | 1 1 | 3 | | -0.004638 | | 6 7 | 1 1 | 10 | | 0.005034 | | 7 6 | 1 1 | 8 | | 0.005034 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.776613 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.622719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002048 Printed all double excitations greater than 0.199990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.399097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0555104148 1.5105152260 2 0.3351987501 9.1212219751 3 1.3862245077 37.7210876815 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.022775816126625 @@ 4 2 -198.743087480894047 @@ 4 3 -197.692061723226004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution (+/-): 0.0329 % / 99.9314 % ||T1||/||T2|| : 0.0189 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 | 5 | | 0.007894 | | 3 2 | 1 1 | 3 | | -0.007894 | | 6 7 | 1 1 | 10 | | -0.009648 | | 6 7 | 2 1 | 11 | | -0.004200 | | 7 6 | 1 1 | 8 | | 0.009648 | | 7 6 | 2 1 | 9 | | 0.004200 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.820636 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.562830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.003781 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0534 % Double Excitation Contribution (+/-): 0.0593 % / 99.8873 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.012770 | | 2 3 | 2 1 | 6 | | -0.004952 | | 3 2 | 1 1 | 3 | | 0.012770 | | 3 2 | 2 1 | 4 | | 0.004952 | | 6 7 | 1 1 | 10 | | -0.008154 | | 7 6 | 1 1 | 8 | | 0.008154 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.557340 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.815633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.004622 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5708 % Double Excitation Contribution (+/-): 0.1663 % / 5.2629 % ||T1||/||T2|| : 4.1736 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 | 5 | | 0.617817 | | 3 2 | 1 1 | 3 | | 0.617817 | | 6 7 | 1 1 | 10 | | 0.301710 | | 7 6 | 1 1 | 8 | | 0.301710 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.128076 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.128076 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.070865 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.070865 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.055509 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.055509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046601 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.386225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055971 1.523049 2 0.336695 9.161928 3 1.386274 37.722423 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.692012666321858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0358 % Double Excitation Contribution (+/-): 0.0328 % / 99.9313 % ||T1||/||T2|| : 0.0189 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 | 5 | | 0.007910 | | 3 2 | 1 1 | 3 | | -0.007910 | | 6 7 | 1 1 | 10 | | -0.009663 | | 6 7 | 2 1 | 11 | | -0.004199 | | 7 6 | 1 1 | 8 | | 0.009663 | | 7 6 | 2 1 | 9 | | 0.004199 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.820199 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.563465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.003787 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0539 % Double Excitation Contribution (+/-): 0.0593 % / 99.8867 % ||T1||/||T2|| : 0.0232 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 | 5 | | -0.012834 | | 2 3 | 2 1 | 6 | | -0.004954 | | 3 2 | 1 1 | 3 | | 0.012834 | | 3 2 | 2 1 | 4 | | 0.004954 | | 6 7 | 1 1 | 10 | | -0.008215 | | 7 6 | 1 1 | 8 | | 0.008215 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.557911 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.815128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.004645 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5766 % Double Excitation Contribution (+/-): 0.1656 % / 5.2578 % ||T1||/||T2|| : 4.1760 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 | 5 | | 0.617864 | | 3 2 | 1 1 | 3 | | 0.617864 | | 6 7 | 1 1 | 10 | | 0.301662 | | 7 6 | 1 1 | 8 | | 0.301662 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.128022 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.128022 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.070850 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.070850 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.055429 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.055429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046576 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083987 2.285406 2 0.418217 11.380262 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082294 2.239344 2 0.413808 11.260302 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082387 2.241874 2 0.414052 11.266937 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082382 2.241734 2 0.414039 11.266567 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.664247500041512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0400 % Double Excitation Contribution (+/-): 0.0311 % / 99.9289 % ||T1||/||T2|| : 0.0200 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 | 5 | | 0.008543 | | 3 2 | 1 1 | 3 | | -0.008543 | | 6 7 | 1 1 | 10 | | -0.010204 | | 6 7 | 2 1 | 11 | | -0.004080 | | 7 6 | 1 1 | 8 | | 0.010204 | | 7 6 | 2 1 | 9 | | 0.004080 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.801859 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.589170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.003999 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0884 % Double Excitation Contribution (+/-): 0.0608 % / 99.8507 % ||T1||/||T2|| : 0.0297 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 | 5 | | -0.016433 | | 3 2 | 1 1 | 3 | | 0.016433 | | 6 7 | 1 1 | 10 | | -0.011468 | | 7 6 | 1 1 | 8 | | 0.011468 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.579874 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.792995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.005947 Printed all double excitations greater than 0.199912 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.082382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088911 2.419391 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.088911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088791 2.416119 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.088791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088793 2.416179 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.989493281391020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0409 % Double Excitation Contribution (+/-): 0.0308 % / 99.9283 % ||T1||/||T2|| : 0.0202 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 | 5 | | 0.008671 | | 3 2 | 1 1 | 3 | | -0.008671 | | 6 7 | 1 1 | 10 | | -0.010325 | | 6 7 | 2 1 | 11 | | -0.004062 | | 7 6 | 1 1 | 8 | | 0.010325 | | 7 6 | 2 1 | 9 | | 0.004062 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.798819 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.593268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.004045 Printed all double excitations greater than 0.199959 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.730506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4372040206 11.8969265822 2 0.4822803901 13.1235169928 3 0.5664685940 15.4143945532 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.641082210389698 @@ 5 2 -198.596005840840974 @@ 5 3 -198.511817637008363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2601 % Double Excitation Contribution : 17.7399 % ||T1||/||T2|| : 2.1534 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 | 7 | | 0.889918 | +-----------------------------------------------------------------------------+ | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.098833 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.267416 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.267416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.181395 Printed all double excitations greater than 0.084237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0232 % Double Excitation Contribution : 99.9768 % ||T1||/||T2|| : 0.0152 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 | 22 | | -0.007941 | | 3 7 | 1 1 | 24 | | 0.007941 | | 6 2 | 1 1 | 13 | | -0.006512 | | 7 3 | 1 1 | 15 | | 0.006512 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695444 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003049 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7294 % Double Excitation Contribution : 85.2706 % ||T1||/||T2|| : 0.4156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.098710 | | 5 1 | 1 2 | 7 | | 0.365612 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.626703 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.626703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.076758 Printed all double excitations greater than 0.184684 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441893 12.024526 2 0.492473 13.400882 3 0.574888 15.643501 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441668 12.018386 2 0.491976 13.387359 3 0.574476 15.632299 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441678 12.018667 2 0.492001 13.388029 3 0.574497 15.632862 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.503789100432414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0031 % Double Excitation Contribution : 16.9969 % ||T1||/||T2|| : 2.2098 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 | 7 | | 0.893472 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.085245 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.101045 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.259449 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.259449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.182212 Printed all double excitations greater than 0.082455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0246 % Double Excitation Contribution : 99.9754 % ||T1||/||T2|| : 0.0157 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 | 22 | | -0.008202 | | 3 7 | 1 1 | 24 | | 0.008202 | | 6 2 | 1 1 | 13 | | -0.006710 | | 7 3 | 1 1 | 15 | | 0.006710 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.694945 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.694945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.003139 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7615 % Double Excitation Contribution : 86.2385 % ||T1||/||T2|| : 0.3995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.100898 | | 5 1 | 1 2 | 7 | | 0.351799 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.630085 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.630085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.074193 Printed all double excitations greater than 0.185729 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443821 12.076972 2 0.496752 13.517301 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443701 12.073722 2 0.496485 13.510033 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443707 12.073892 2 0.496500 13.510446 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.581786448357917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3451 % Double Excitation Contribution : 16.6549 % ||T1||/||T2|| : 2.2370 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 | 7 | | 0.895099 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.086162 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.102060 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.255695 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.255695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182587 Printed all double excitations greater than 0.081621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 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 | 22 | | -0.008326 | | 3 7 | 1 1 | 24 | | 0.008326 | | 6 2 | 1 1 | 13 | | -0.006798 | | 7 3 | 1 1 | 15 | | 0.006798 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.694712 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.694712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003180 Printed all double excitations greater than 0.199975 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445011 12.109352 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444981 12.108557 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.633304921881205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5354 % Double Excitation Contribution : 16.4646 % ||T1||/||T2|| : 2.2525 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 | 7 | | 0.895981 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.086702 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.102687 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.253552 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.253552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.182795 Printed all double excitations greater than 0.081153 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.894151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0506654835 1.3786779365 2 0.0812122987 2.2098990628 3 0.8856724568 24.1003735061 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.027620747514192 @@ 5 2 -198.997073932259951 @@ 5 3 -198.192613774173964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4947 % Double Excitation Contribution (+/-): 0.0817 % / 0.4237 % ||T1||/||T2|| : 14.0317 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 | 7 | | 0.994020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014663 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.027216 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.027216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0489 % Double Excitation Contribution (+/-): 0.0322 % / 97.9190 % ||T1||/||T2|| : 0.1446 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 | 7 | | 0.141233 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.696653 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.696653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.028628 Printed all double excitations greater than 0.197941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3427 % Double Excitation Contribution (+/-): 0.0895 % / 8.5678 % ||T1||/||T2|| : 3.2482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.949913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.277436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.191147 Printed all double excitations greater than 0.058847 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050673 1.378884 2 0.081420 2.215555 3 0.885714 24.101492 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.192572652301095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4967 % Double Excitation Contribution (+/-): 0.0817 % / 0.4217 % ||T1||/||T2|| : 14.0596 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 | 7 | | 0.994030 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014663 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.027034 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.027034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0237 % Double Excitation Contribution (+/-): 0.0322 % / 97.9442 % ||T1||/||T2|| : 0.1437 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 | 7 | | 0.140342 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.696743 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.696743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.028451 Printed all double excitations greater than 0.197966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3461 % Double Excitation Contribution (+/-): 0.0895 % / 8.5644 % ||T1||/||T2|| : 3.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.949932 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.277380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.191150 Printed all double excitations greater than 0.058835 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051278 1.395340 2 0.098062 2.668408 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051268 1.395084 2 0.097769 2.660433 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051269 1.395089 2 0.097774 2.660574 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.980511940014424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5827 % Double Excitation Contribution (+/-): 0.0814 % / 0.3360 % ||T1||/||T2|| : 15.4471 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 | 7 | | 0.994440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014612 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.017566 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.017566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9335 % Double Excitation Contribution (+/-): 0.0308 % / 99.0358 % ||T1||/||T2|| : 0.0971 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 | 7 | | 0.093902 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700620 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.019323 Printed all double excitations greater than 0.199064 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.051269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051293 1.395761 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.026992947912731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5827 % Double Excitation Contribution (+/-): 0.0814 % / 0.3360 % ||T1||/||T2|| : 15.4471 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 | 7 | | 0.994440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014612 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.017566 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.017566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012920 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.027347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0488258176 1.3286180820 2 0.4614630539 12.5570484582 3 0.9200213524 25.0350545007 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.029460413375034 @@ 6 2 -198.616823177079823 @@ 6 3 -198.158264878602836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1723 % Double Excitation Contribution : 37.8277 % ||T1||/||T2|| : 1.2820 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 | 5 | | 0.786803 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.602931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.157699 Printed all double excitations greater than 0.123008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7290 % Double Excitation Contribution : 65.2710 % ||T1||/||T2|| : 0.7294 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 | 5 | | -0.579182 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.782330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.117863 Printed all double excitations greater than 0.161581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3682 % Double Excitation Contribution : 99.6318 % ||T1||/||T2|| : 0.0608 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 | 14 | | 0.046705 | | 1 6 | 3 1 | 16 | | -0.017324 | | 5 2 | 1 1 | 5 | | -0.020950 | | 5 2 | 3 1 | 7 | | -0.020464 | | 5 2 | 5 1 | 9 | | -0.016760 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.696105 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.706249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.012136 Printed all double excitations greater than 0.199631 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.920021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049829 1.355904 2 0.464888 12.650256 3 0.922548 25.103817 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049805 1.355266 2 0.464809 12.648094 3 0.922490 25.102242 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.155795766711265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5641 % Double Excitation Contribution : 37.4359 % ||T1||/||T2|| : 1.2928 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 | 5 | | 0.789288 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.599695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.158195 Printed all double excitations greater than 0.122370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4900 % Double Excitation Contribution : 65.5100 % ||T1||/||T2|| : 0.7256 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 | 5 | | -0.576975 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.783498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.117456 Printed all double excitations greater than 0.161876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3720 % Double Excitation Contribution : 99.6280 % ||T1||/||T2|| : 0.0611 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 | 14 | | 0.046925 | | 1 6 | 3 1 | 16 | | -0.017366 | | 5 2 | 1 1 | 5 | | -0.021221 | | 5 2 | 3 1 | 7 | | -0.020485 | | 5 2 | 5 1 | 9 | | -0.016805 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.696214 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.706093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.012198 Printed all double excitations greater than 0.199628 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053536 1.456788 2 0.477005 12.979979 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053445 1.454301 2 0.476727 12.972399 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053447 1.454358 2 0.476734 12.972579 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.601552714289483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9387 % Double Excitation Contribution : 36.0613 % ||T1||/||T2|| : 1.3316 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 | 5 | | 0.797943 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.588196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.159923 Printed all double excitations greater than 0.120102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6226 % Double Excitation Contribution : 66.3774 % ||T1||/||T2|| : 0.7117 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 | 5 | | -0.568925 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.787822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.115970 Printed all double excitations greater than 0.162945 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056293 1.531798 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056275 1.531318 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.022011321524246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9356 % Double Excitation Contribution : 35.0644 % ||T1||/||T2|| : 1.3608 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 | 5 | | 0.804160 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.579712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.161165 Printed all double excitations greater than 0.118430 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.042016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0475298224 1.2933522589 2 0.3626734526 9.8688466609 3 0.9320640133 25.3627519740 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.030756408565082 @@ 6 2 -198.715612778393137 @@ 6 3 -198.146222217680020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1698 % Double Excitation Contribution (+/-): 0.0697 % / 10.7604 % ||T1||/||T2|| : 2.8694 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 | 5 | | 0.941626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.320957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9742 % Double Excitation Contribution (+/-): 0.7292 % / 37.2966 % ||T1||/||T2|| : 1.2766 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 | 5 | | -0.768601 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.592281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.157447 Printed all double excitations greater than 0.123330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3656 % Double Excitation Contribution (+/-): 0.3532 % / 98.2812 % ||T1||/||T2|| : 0.1177 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 | 14 | | 0.095046 | | 1 6 | 3 1 | 16 | | -0.033563 | | 5 2 | 3 1 | 7 | | -0.040749 | | 5 2 | 5 1 | 9 | | -0.034757 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.682448 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.710029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.023372 Printed all double excitations greater than 0.198630 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.932064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048384 1.316600 2 0.366568 9.974832 3 0.934693 25.434293 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.934693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048370 1.316202 2 0.366482 9.972471 3 0.934633 25.432665 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.143652975334447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3734 % Double Excitation Contribution (+/-): 0.0697 % / 10.5570 % ||T1||/||T2|| : 2.9001 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 | 5 | | 0.942704 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.317804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189075 Printed all double excitations greater than 0.065197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6506 % Double Excitation Contribution (+/-): 0.7357 % / 37.6136 % ||T1||/||T2|| : 1.2679 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 | 5 | | -0.766125 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.594606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.157036 Printed all double excitations greater than 0.123854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3790 % Double Excitation Contribution (+/-): 0.3527 % / 98.2684 % ||T1||/||T2|| : 0.1182 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 | 14 | | 0.095570 | | 1 6 | 3 1 | 16 | | -0.033653 | | 5 2 | 3 1 | 7 | | -0.040798 | | 5 2 | 5 1 | 9 | | -0.034834 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.682678 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.709699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.023486 Printed all double excitations greater than 0.198616 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052110 1.417992 2 0.382711 10.414086 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052018 1.415470 2 0.382321 10.403488 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052019 1.415516 2 0.382330 10.403736 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.695955947007747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1678 % Double Excitation Contribution (+/-): 0.0696 % / 9.7626 % ||T1||/||T2|| : 3.0283 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 | 5 | | 0.946897 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.305180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.189913 Printed all double excitations greater than 0.062713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.2704 % Double Excitation Contribution (+/-): 0.7619 % / 38.9677 % ||T1||/||T2|| : 1.2317 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 | 5 | | -0.755534 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.604510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.155268 Printed all double excitations greater than 0.126063 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053808 1.464185 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053807 1.464171 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.024478938264934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5109 % Double Excitation Contribution (+/-): 0.0697 % / 9.4194 % ||T1||/||T2|| : 3.0884 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 | 5 | | 0.948700 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.299561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190274 Printed all double excitations greater than 0.061609 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.027347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0488258176 1.3286180820 2 0.4614630539 12.5570484582 3 0.9200213524 25.0350545007 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.029460413375034 @@ 7 2 -198.616823177079823 @@ 7 3 -198.158264878602836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1723 % Double Excitation Contribution : 37.8277 % ||T1||/||T2|| : 1.2820 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 | 6 | | 0.786803 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.602931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.157699 Printed all double excitations greater than 0.123008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7290 % Double Excitation Contribution : 65.2710 % ||T1||/||T2|| : 0.7294 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 | 6 | | -0.579182 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.782330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.117863 Printed all double excitations greater than 0.161581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3682 % Double Excitation Contribution : 99.6318 % ||T1||/||T2|| : 0.0608 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 | 15 | | 0.046705 | | 1 7 | 3 1 | 17 | | -0.017324 | | 5 3 | 1 1 | 6 | | -0.020950 | | 5 3 | 3 1 | 8 | | -0.020464 | | 5 3 | 5 1 | 10 | | -0.016760 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.696105 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.706249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.012136 Printed all double excitations greater than 0.199631 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.920021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049829 1.355904 2 0.464888 12.650256 3 0.922548 25.103817 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049805 1.355266 2 0.464809 12.648094 3 0.922490 25.102242 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.155795766711265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5641 % Double Excitation Contribution : 37.4359 % ||T1||/||T2|| : 1.2928 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 | 6 | | 0.789288 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.599695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.158195 Printed all double excitations greater than 0.122370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4900 % Double Excitation Contribution : 65.5100 % ||T1||/||T2|| : 0.7256 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 | 6 | | -0.576975 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.783498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.117456 Printed all double excitations greater than 0.161876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3720 % Double Excitation Contribution : 99.6280 % ||T1||/||T2|| : 0.0611 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 | 15 | | 0.046925 | | 1 7 | 3 1 | 17 | | -0.017366 | | 5 3 | 1 1 | 6 | | -0.021221 | | 5 3 | 3 1 | 8 | | -0.020485 | | 5 3 | 5 1 | 10 | | -0.016805 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.696214 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.706093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.012198 Printed all double excitations greater than 0.199628 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053536 1.456788 2 0.477005 12.979979 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053445 1.454301 2 0.476727 12.972399 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053447 1.454358 2 0.476734 12.972579 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.601552714289483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9387 % Double Excitation Contribution : 36.0613 % ||T1||/||T2|| : 1.3316 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 | 6 | | 0.797943 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.588196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.159923 Printed all double excitations greater than 0.120102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6226 % Double Excitation Contribution : 66.3774 % ||T1||/||T2|| : 0.7117 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 | 6 | | -0.568925 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.787822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.115970 Printed all double excitations greater than 0.162945 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056293 1.531798 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056275 1.531318 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.022011321524246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9356 % Double Excitation Contribution : 35.0644 % ||T1||/||T2|| : 1.3608 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 | 6 | | 0.804160 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.579712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.161165 Printed all double excitations greater than 0.118430 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.042016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0475298224 1.2933522589 2 0.3626734526 9.8688466609 3 0.9320640133 25.3627519740 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.030756408565082 @@ 7 2 -198.715612778393137 @@ 7 3 -198.146222217680020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1698 % Double Excitation Contribution (+/-): 0.0697 % / 10.7604 % ||T1||/||T2|| : 2.8694 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 | 6 | | 0.941626 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.320957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9742 % Double Excitation Contribution (+/-): 0.7292 % / 37.2966 % ||T1||/||T2|| : 1.2766 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 | 6 | | -0.768601 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.592281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.157447 Printed all double excitations greater than 0.123330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3656 % Double Excitation Contribution (+/-): 0.3532 % / 98.2812 % ||T1||/||T2|| : 0.1177 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 | 15 | | 0.095046 | | 1 7 | 3 1 | 17 | | -0.033563 | | 5 3 | 3 1 | 8 | | -0.040749 | | 5 3 | 5 1 | 10 | | -0.034757 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.682448 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.710029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.023372 Printed all double excitations greater than 0.198630 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.932064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048384 1.316600 2 0.366568 9.974832 3 0.934693 25.434293 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.934693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048370 1.316202 2 0.366482 9.972471 3 0.934633 25.432665 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.143652975334447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3734 % Double Excitation Contribution (+/-): 0.0697 % / 10.5570 % ||T1||/||T2|| : 2.9001 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 | 6 | | 0.942704 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.317804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.189075 Printed all double excitations greater than 0.065197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6506 % Double Excitation Contribution (+/-): 0.7357 % / 37.6136 % ||T1||/||T2|| : 1.2679 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 | 6 | | -0.766125 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.594606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.157036 Printed all double excitations greater than 0.123854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3790 % Double Excitation Contribution (+/-): 0.3527 % / 98.2684 % ||T1||/||T2|| : 0.1182 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 | 15 | | 0.095570 | | 1 7 | 3 1 | 17 | | -0.033653 | | 5 3 | 3 1 | 8 | | -0.040798 | | 5 3 | 5 1 | 10 | | -0.034834 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.682678 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.709699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.023486 Printed all double excitations greater than 0.198616 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052110 1.417992 2 0.382711 10.414086 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052018 1.415470 2 0.382321 10.403488 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052019 1.415516 2 0.382330 10.403736 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.695955947007747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1678 % Double Excitation Contribution (+/-): 0.0696 % / 9.7626 % ||T1||/||T2|| : 3.0283 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 | 6 | | 0.946897 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.305180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.189913 Printed all double excitations greater than 0.062713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.2704 % Double Excitation Contribution (+/-): 0.7619 % / 38.9677 % ||T1||/||T2|| : 1.2317 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 | 6 | | -0.755534 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.604510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.155268 Printed all double excitations greater than 0.126063 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053808 1.464185 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053807 1.464171 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.024478938264934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5109 % Double Excitation Contribution (+/-): 0.0697 % / 9.4194 % ||T1||/||T2|| : 3.0884 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 | 6 | | 0.948700 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.299561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.190274 Printed all double excitations greater than 0.061609 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.419485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0638896955 1.7385270521 2 0.4224854726 11.4964145187 3 1.4135685576 38.4651571287 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.014396535441676 @@ 8 2 -198.655800758346231 @@ 8 3 -197.664717673345592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0095 % Double Excitation Contribution : 99.9905 % ||T1||/||T2|| : 0.0097 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 | 10 | | -0.005035 | | 3 6 | 1 1 | 8 | | 0.005035 | | 6 3 | 1 1 | 5 | | 0.004046 | | 7 2 | 1 1 | 3 | | -0.004046 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.704024 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.704024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0158 % Double Excitation Contribution : 99.9842 % ||T1||/||T2|| : 0.0126 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 | 10 | | 0.006310 | | 3 6 | 1 1 | 8 | | 0.006310 | | 6 3 | 1 1 | 5 | | 0.005359 | | 7 2 | 1 1 | 3 | | 0.005359 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698301 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002510 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7676 % Double Excitation Contribution : 7.2324 % ||T1||/||T2|| : 3.5814 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 | 10 | | -0.659554 | | 3 6 | 1 1 | 8 | | 0.659494 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.136639 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.136653 | | 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.084512 | | 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.084523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192632 Printed all double excitations greater than 0.053786 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.413569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064084 1.743801 2 0.423166 11.514941 3 1.413585 38.465612 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.664700940579706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0095 % Double Excitation Contribution : 99.9905 % ||T1||/||T2|| : 0.0097 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 | 10 | | -0.005039 | | 3 6 | 1 1 | 8 | | 0.005039 | | 6 3 | 1 1 | 5 | | 0.004047 | | 7 2 | 1 1 | 3 | | -0.004047 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.704024 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.704024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0158 % Double Excitation Contribution : 99.9842 % ||T1||/||T2|| : 0.0126 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 | 10 | | 0.006320 | | 3 6 | 1 1 | 8 | | 0.006320 | | 6 3 | 1 1 | 5 | | 0.005374 | | 7 2 | 1 1 | 3 | | 0.005374 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698270 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002515 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7745 % Double Excitation Contribution : 7.2255 % ||T1||/||T2|| : 3.5833 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 | 10 | | -0.659585 | | 3 6 | 1 1 | 8 | | 0.659526 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.136531 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.136545 | | 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.084515 | | 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.084526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053761 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089382 2.432202 2 0.500532 13.620173 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.087798 2.389096 2 0.496272 13.504243 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.087886 2.391507 2 0.496512 13.510777 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.087881 2.391371 2 0.496498 13.510405 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.581787960304041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0106 % Double Excitation Contribution : 99.9894 % ||T1||/||T2|| : 0.0103 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 | 10 | | -0.005414 | | 3 6 | 1 1 | 8 | | 0.005414 | | 6 3 | 1 1 | 5 | | 0.004244 | | 7 2 | 1 1 | 3 | | -0.004244 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.704009 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.704009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.002055 Printed all double excitations greater than 0.199989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 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 | 10 | | 0.008325 | | 3 6 | 1 1 | 8 | | 0.008325 | | 6 3 | 1 1 | 5 | | 0.006795 | | 7 2 | 1 1 | 3 | | 0.006795 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.694712 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.694712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003180 Printed all double excitations greater than 0.199975 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.087881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095703 2.604215 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.095703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095565 2.600449 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.095565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095567 2.600516 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.982719036042880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0109 % Double Excitation Contribution : 99.9891 % ||T1||/||T2|| : 0.0104 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 | 10 | | -0.005516 | | 3 6 | 1 1 | 8 | | 0.005516 | | 6 3 | 1 1 | 5 | | 0.004309 | | 7 2 | 1 1 | 3 | | -0.004309 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.704007 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.704007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.002087 Printed all double excitations greater than 0.199989 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.371030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0667578624 1.8165738422 2 0.3287618699 8.9460655566 3 1.3626242081 37.0788908615 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.011528368593304 @@ 8 2 -198.749524361030325 @@ 8 3 -197.715662022833129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0380 % Double Excitation Contribution (+/-): 0.0322 % / 99.9298 % ||T1||/||T2|| : 0.0195 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 | 10 | | 0.010077 | | 3 6 | 1 1 | 8 | | 0.010077 | | 6 3 | 1 1 | 5 | | -0.008102 | | 7 2 | 1 1 | 3 | | -0.008102 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703814 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.003896 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0525 % Double Excitation Contribution (+/-): 0.0601 % / 99.8874 % ||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 7 | 1 1 | 10 | | -0.011339 | | 3 6 | 1 1 | 8 | | 0.011339 | | 6 3 | 1 1 | 5 | | -0.009764 | | 7 2 | 1 1 | 3 | | 0.009764 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698202 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.698202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.004581 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8829 % Double Excitation Contribution (+/-): 0.2227 % / 2.8944 % ||T1||/||T2|| : 5.5751 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 | 10 | | 0.651107 | | 3 6 | 1 1 | 8 | | 0.651107 | | 6 3 | 1 1 | 5 | | 0.245666 | | 7 2 | 1 1 | 3 | | 0.245666 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.055174 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.055174 | | 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.053609 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.081098 | | 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.053609 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.081098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035311 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.362624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067025 1.823834 2 0.329742 8.972728 3 1.362643 37.079408 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.715643020090482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0380 % Double Excitation Contribution (+/-): 0.0322 % / 99.9298 % ||T1||/||T2|| : 0.0195 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 | 10 | | 0.010088 | | 3 6 | 1 1 | 8 | | 0.010088 | | 6 3 | 1 1 | 5 | | -0.008109 | | 7 2 | 1 1 | 3 | | -0.008109 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703814 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.003900 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0528 % Double Excitation Contribution (+/-): 0.0601 % / 99.8871 % ||T1||/||T2|| : 0.0230 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 | 10 | | -0.011383 | | 3 6 | 1 1 | 8 | | 0.011383 | | 6 3 | 1 1 | 5 | | -0.009800 | | 7 2 | 1 1 | 3 | | 0.009800 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698159 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.698159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.004596 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8847 % Double Excitation Contribution (+/-): 0.2223 % / 2.8930 % ||T1||/||T2|| : 5.5767 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 | 10 | | 0.651134 | | 3 6 | 1 1 | 8 | | 0.651134 | | 6 3 | 1 1 | 5 | | 0.245613 | | 7 2 | 1 1 | 3 | | 0.245613 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.055139 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.055139 | | 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.053605 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.081088 | | 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.053605 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.081088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092485 2.516646 2 0.410681 11.175204 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090890 2.473251 2 0.406247 11.054537 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090979 2.475662 2 0.406495 11.061299 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090974 2.475527 2 0.406481 11.060917 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.671805009416602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0422 % Double Excitation Contribution (+/-): 0.0306 % / 99.9271 % ||T1||/||T2|| : 0.0206 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 | 10 | | 0.010806 | | 3 6 | 1 1 | 8 | | 0.010806 | | 6 3 | 1 1 | 5 | | -0.008487 | | 7 2 | 1 1 | 3 | | -0.008487 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703794 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.004110 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0867 % Double Excitation Contribution (+/-): 0.0615 % / 99.8518 % ||T1||/||T2|| : 0.0295 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 | 10 | | -0.015299 | | 3 6 | 1 1 | 8 | | 0.015299 | | 6 3 | 1 1 | 5 | | -0.012582 | | 7 2 | 1 1 | 3 | | 0.012582 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694434 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.694434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.005889 Printed all double excitations greater than 0.199913 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.090974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096900 2.636774 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096795 2.633925 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096797 2.633976 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.981489396800640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0432 % Double Excitation Contribution (+/-): 0.0304 % / 99.9264 % ||T1||/||T2|| : 0.0208 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 | 10 | | 0.010959 | | 3 6 | 1 1 | 8 | | 0.010959 | | 6 3 | 1 1 | 5 | | -0.008588 | | 7 2 | 1 1 | 3 | | -0.008588 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703791 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.004158 Printed all double excitations greater than 0.199957 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5902796387 Total MP2 energy: -199.0417521069 Total CC2 energy: -199.0555282316 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8567681 | 23.31385 | 188038.859 | 58.59 | | ^1Ag | 2 | 1.0190509 | 27.72978 | 223655.809 | 60.43 | | ^1Ag | 3 | 1.1954659 | 32.53028 | 262374.441 | 0.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8389450 | 22.82885 | 184127.140 | 98.34 | | ^3Ag | 2 | 1.3175027 | 35.85107 | 289158.416 | 98.26 | | ^3Ag | 3 | 1.4834772 | 40.36747 | 325585.599 | 93.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0655452 | 1.78358 | 14385.509 | 91.45 | | ^1B3u | 2 | 1.1514554 | 31.33270 | 252715.246 | 18.43 | | ^1B3u | 3 | 1.4749339 | 40.13499 | 323710.575 | 85.45 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0328343 | 0.89347 | 7206.303 | 98.03 | | ^3B3u | 2 | 1.1244076 | 30.59669 | 246778.952 | 46.19 | | ^3B3u | 3 | 1.4515897 | 39.49977 | 318587.113 | 95.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0655452 | 1.78358 | 14385.509 | 91.45 | | ^1B2u | 2 | 1.1514554 | 31.33270 | 252715.246 | 18.43 | | ^1B2u | 3 | 1.4749339 | 40.13499 | 323710.575 | 85.45 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0328343 | 0.89347 | 7206.303 | 98.03 | | ^3B2u | 2 | 1.1244076 | 30.59669 | 246778.952 | 46.19 | | ^3B2u | 3 | 1.4515897 | 39.49977 | 318587.113 | 95.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1954659 | 32.53028 | 262374.442 | 0.09 | | ^1B1g | 2 | 1.2824668 | 34.89770 | 281468.932 | 0.71 | | ^1B1g | 3 | 1.3998736 | 38.09250 | 307236.733 | 88.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1954608 | 32.53014 | 262373.315 | 0.35 | | ^3B1g | 2 | 1.2824172 | 34.89635 | 281458.033 | 3.05 | | ^3B1g | 3 | 1.3748874 | 37.41259 | 301752.901 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4742742 | 12.90566 | 104091.144 | 96.95 | | ^1B1u | 2 | 0.9682181 | 26.34656 | 212499.317 | 83.57 | | ^1B1u | 3 | 1.2389990 | 33.71488 | 271928.838 | 0.35 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0440457 | 1.19855 | 9666.923 | 99.63 | | ^3B1u | 2 | 0.9112088 | 24.79525 | 199987.218 | 98.26 | | ^3B1u | 3 | 1.2386830 | 33.70628 | 271859.494 | 5.56 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1028747 | 2.79936 | 22578.378 | 90.17 | | ^1B2g | 2 | 1.1147136 | 30.33290 | 244651.359 | 19.45 | | ^1B2g | 3 | 1.4743850 | 40.12006 | 323590.091 | 73.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0780452 | 2.12372 | 17128.938 | 97.83 | | ^3B2g | 2 | 1.0847362 | 29.51717 | 238072.071 | 46.47 | | ^3B2g | 3 | 1.4547425 | 39.58556 | 319279.069 | 91.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1028747 | 2.79936 | 22578.378 | 90.17 | | ^1B3g | 2 | 1.1147136 | 30.33290 | 244651.359 | 19.45 | | ^1B3g | 3 | 1.4743850 | 40.12006 | 323590.091 | 73.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0780452 | 2.12372 | 17128.938 | 97.83 | | ^3B3g | 2 | 1.0847362 | 29.51717 | 238072.071 | 46.47 | | ^3B3g | 3 | 1.4547425 | 39.58556 | 319279.069 | 91.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2389617 | 33.71386 | 271920.651 | 0.40 | | ^1Au | 2 | 1.2389990 | 33.71488 | 271928.844 | 0.35 | | ^1Au | 3 | 1.3659296 | 37.16883 | 299786.891 | 90.22 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2388960 | 33.71208 | 271906.240 | 2.15 | | ^3Au | 2 | 1.2389596 | 33.71381 | 271920.201 | 1.58 | | ^3Au | 3 | 1.3386426 | 36.42632 | 293798.086 | 96.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1987601399 2 ^1Ag -198.0364773767 3 ^1Ag -197.8600623048 1 ^3Ag -198.2165832462 2 ^3Ag -197.7380255335 3 ^3Ag -197.5720510736 1 ^1B3u -198.9899830305 2 ^1B3u -197.9040728362 3 ^1B3u -197.5805943125 1 ^3B3u -199.0226938994 2 ^3B3u -197.9311205825 3 ^3B3u -197.6039385232 1 ^1B2u -198.9899830305 2 ^1B2u -197.9040728362 3 ^1B2u -197.5805943125 1 ^3B2u -199.0226938994 2 ^3B2u -197.9311205825 3 ^3B2u -197.6039385232 1 ^1B1g -197.8600623014 2 ^1B1g -197.7730614039 3 ^1B1g -197.6556546608 1 ^3B1g -197.8600674343 2 ^3B1g -197.7731110601 3 ^3B1g -197.6806408362 1 ^1B1u -198.5812540790 2 ^1B1u -198.0873100923 3 ^1B1u -197.8165292701 1 ^3B1u -199.0114824897 2 ^3B1u -198.1443194132 3 ^3B1u -197.8168452245 1 ^1B2g -198.9526535721 2 ^1B2g -197.9408146102 3 ^1B2g -197.5811432807 1 ^3B2g -198.9774830461 2 ^3B2g -197.9707920501 3 ^3B2g -197.6007857383 1 ^1B3g -198.9526535721 2 ^1B3g -197.9408146102 3 ^1B3g -197.5811432807 1 ^3B3g -198.9774830461 2 ^3B3g -197.9707920501 3 ^3B3g -197.6007857383 1 ^1Au -197.8165665733 2 ^1Au -197.8165292424 3 ^1Au -197.6895986384 1 ^3Au -197.8166322322 2 ^3Au -197.8165686227 3 ^3Au -197.7168856409 Total SCF energy: -198.5902796387 Total RSTAR energy: -199.0555282316 Total CCSD energy: -199.0560126841 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1779823 | 4.84314 | 39062.594 | 0.03 | | ^1Ag | 2 | 0.1795935 | 4.88699 | 39416.221 | 0.04 | | ^1Ag | 3 | 0.5728988 | 15.58937 | 125736.760 | 8.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8285549 | 22.54613 | 181846.788 | 96.46 | | ^3Ag | 2 | 1.2917851 | 35.15126 | 283514.047 | 38.25 | | ^3Ag | 3 | 1.3221226 | 35.97679 | 290172.376 | 95.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0476515 | 1.29666 | 10458.301 | 80.55 | | ^1B3u | 2 | 0.5811967 | 15.81517 | 127557.927 | 19.33 | | ^1B3u | 3 | 1.0408953 | 28.32420 | 228450.120 | 0.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0258129 | 0.70240 | 5665.277 | 95.85 | | ^3B3u | 2 | 0.4996426 | 13.59597 | 109658.878 | 38.90 | | ^3B3u | 3 | 1.0203983 | 27.76645 | 223951.529 | 1.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0476515 | 1.29666 | 10458.301 | 80.55 | | ^1B2u | 2 | 0.5811967 | 15.81517 | 127557.927 | 19.33 | | ^1B2u | 3 | 1.0408953 | 28.32420 | 228450.120 | 0.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0258129 | 0.70240 | 5665.277 | 95.85 | | ^3B2u | 2 | 0.4996426 | 13.59597 | 109658.878 | 38.90 | | ^3B2u | 3 | 1.0203983 | 27.76645 | 223951.529 | 1.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1779828 | 4.84316 | 39062.712 | 0.01 | | ^1B1g | 2 | 0.6863920 | 18.67768 | 150645.619 | 0.06 | | ^1B1g | 3 | 1.4539094 | 39.56289 | 319096.220 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1760149 | 4.78961 | 38630.804 | 0.05 | | ^3B1g | 2 | 0.5989239 | 16.29755 | 131448.595 | 0.22 | | ^3B1g | 3 | 1.3990968 | 38.07136 | 307066.250 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4824793 | 13.12893 | 105891.976 | 91.17 | | ^1B1u | 2 | 0.6817081 | 18.55022 | 149617.629 | 0.06 | | ^1B1u | 3 | 0.7305058 | 19.87807 | 160327.483 | 5.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0347568 | 0.94578 | 7628.241 | 99.64 | | ^3B1u | 2 | 0.1830639 | 4.98142 | 40177.884 | 0.16 | | ^3B1u | 3 | 0.8941508 | 24.33108 | 196243.425 | 95.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0700235 | 1.90544 | 15368.372 | 74.62 | | ^1B2g | 2 | 0.5557799 | 15.12354 | 121979.579 | 25.68 | | ^1B2g | 3 | 1.0273466 | 27.95552 | 225476.525 | 0.50 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0611947 | 1.66519 | 13430.687 | 94.17 | | ^3B2g | 2 | 0.4678052 | 12.72963 | 102671.368 | 49.19 | | ^3B2g | 3 | 1.0420156 | 28.35469 | 228695.994 | 1.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0700235 | 1.90544 | 15368.372 | 74.62 | | ^1B3g | 2 | 0.5557799 | 15.12354 | 121979.579 | 25.68 | | ^1B3g | 3 | 1.0273466 | 27.95552 | 225476.525 | 0.50 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0611947 | 1.66519 | 13430.687 | 94.17 | | ^3B3g | 2 | 0.4678052 | 12.72963 | 102671.368 | 49.19 | | ^3B3g | 3 | 1.0420156 | 28.35469 | 228695.994 | 1.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1810186 | 4.92577 | 39728.982 | 0.01 | | ^1Au | 2 | 0.6817081 | 18.55022 | 149617.629 | 0.06 | | ^1Au | 3 | 1.4194854 | 38.62616 | 311541.034 | 95.39 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1822524 | 4.95934 | 39999.782 | 0.05 | | ^3Au | 2 | 0.5930274 | 16.13710 | 130154.470 | 0.22 | | ^3Au | 3 | 1.3710299 | 37.30762 | 300906.276 | 98.24 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8780304105 2 ^1Ag -198.8764191644 3 ^1Ag -198.4831138459 1 ^3Ag -198.2274577439 2 ^3Ag -197.7642276247 3 ^3Ag -197.7338900479 1 ^1B3u -199.0083611580 2 ^1B3u -198.4748159985 3 ^1B3u -198.0151173406 1 ^3B3u -199.0301997836 2 ^3B3u -198.5563700686 3 ^3B3u -198.0356144265 1 ^1B2u -199.0083611580 2 ^1B2u -198.4748159985 3 ^1B2u -198.0151173406 1 ^3B2u -199.0301997836 2 ^3B2u -198.5563700686 3 ^3B2u -198.0356144265 1 ^1B1g -198.8780298696 2 ^1B1g -198.3696207331 3 ^1B1g -197.6021033156 1 ^3B1g -198.8799977897 2 ^3B1g -198.4570888118 3 ^3B1g -197.6569158908 1 ^1B1u -198.5735333346 2 ^1B1u -198.3743045984 3 ^1B1u -198.3255069129 1 ^3B1u -199.0212558619 2 ^3B1u -198.8729487735 3 ^3B1u -198.1618618389 1 ^1B2g -198.9859892264 2 ^1B2g -198.5002328248 3 ^1B2g -198.0286660357 1 ^3B2g -198.9948179729 2 ^3B2g -198.5882075083 3 ^3B2g -198.0139970555 1 ^1B3g -198.9859892264 2 ^1B3g -198.5002328248 3 ^1B3g -198.0286660357 1 ^3B3g -198.9948179729 2 ^3B3g -198.5882075083 3 ^3B3g -198.0139970555 1 ^1Au -198.8749941228 2 ^1Au -198.3743045984 3 ^1Au -197.6365272740 1 ^3Au -198.8737602663 2 ^3Au -198.4629852768 3 ^3Au -197.6849827988 Total SCF energy: -198.5902796387 Total RSTAR energy: -199.0560126841 Total CC3 energy: -199.0782862310 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.0917832 | 2.49755 | 20144.088 | 0.02 | | ^1Ag | 2 | 0.0940564 | 2.55940 | 20642.984 | 0.03 | | ^1Ag | 3 | 0.4912225 | 13.36685 | 107810.883 | 5.51 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8285631 | 22.54635 | 181848.575 | 94.91 | | ^3Ag | 2 | 1.1917002 | 32.42781 | 261547.956 | 40.97 | | ^3Ag | 3 | 1.3114577 | 35.68658 | 287831.692 | 95.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0414058 | 1.12671 | 9087.512 | 73.56 | | ^1B3u | 2 | 0.4958506 | 13.49278 | 108826.626 | 24.91 | | ^1B3u | 3 | 0.9335335 | 25.40274 | 204886.918 | 0.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0254799 | 0.69334 | 5592.200 | 93.89 | | ^3B3u | 2 | 0.4085080 | 11.11607 | 89657.148 | 47.23 | | ^3B3u | 3 | 0.9127301 | 24.83665 | 200321.106 | 1.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0414058 | 1.12671 | 9087.512 | 73.56 | | ^1B2u | 2 | 0.4958506 | 13.49278 | 108826.626 | 24.91 | | ^1B2u | 3 | 0.9335335 | 25.40274 | 204886.918 | 0.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0254799 | 0.69334 | 5592.200 | 93.89 | | ^3B2u | 2 | 0.4085080 | 11.11607 | 89657.148 | 47.23 | | ^3B2u | 3 | 0.9127301 | 24.83665 | 200321.106 | 1.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.0917816 | 2.49750 | 20143.725 | 0.01 | | ^1B1g | 2 | 0.5020479 | 13.66142 | 110186.785 | 0.03 | | ^1B1g | 3 | 1.4449141 | 39.31811 | 317121.993 | 88.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.0887929 | 2.41618 | 19487.800 | 0.04 | | ^3B1g | 2 | 0.4140387 | 11.26657 | 90870.997 | 0.09 | | ^3B1g | 3 | 1.3862736 | 37.72242 | 304251.877 | 94.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4449813 | 12.10856 | 97662.108 | 83.54 | | ^1B1u | 2 | 0.4964998 | 13.51045 | 108969.106 | 0.03 | | ^1B1u | 3 | 0.5744971 | 15.63286 | 126087.545 | 13.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0512933 | 1.39576 | 11257.574 | 99.58 | | ^3B1u | 2 | 0.0977743 | 2.66057 | 21458.976 | 0.93 | | ^3B1u | 3 | 0.8857136 | 24.10149 | 194391.659 | 91.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0562749 | 1.53132 | 12350.915 | 64.94 | | ^1B2g | 2 | 0.4767335 | 12.97258 | 104630.912 | 33.62 | | ^1B2g | 3 | 0.9224905 | 25.10224 | 202463.253 | 0.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0538073 | 1.46417 | 11809.336 | 90.51 | | ^3B2g | 2 | 0.3823303 | 10.40374 | 83911.797 | 60.27 | | ^3B2g | 3 | 0.9346333 | 25.43266 | 205128.287 | 1.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0562749 | 1.53132 | 12350.915 | 64.94 | | ^1B3g | 2 | 0.4767335 | 12.97258 | 104630.912 | 33.62 | | ^1B3g | 3 | 0.9224905 | 25.10224 | 202463.253 | 0.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0538073 | 1.46417 | 11809.336 | 90.51 | | ^3B3g | 2 | 0.3823303 | 10.40374 | 83911.797 | 60.27 | | ^3B3g | 3 | 0.9346333 | 25.43266 | 205128.287 | 1.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.0955672 | 2.60052 | 20974.575 | 0.01 | | ^1Au | 2 | 0.4964983 | 13.51041 | 108968.774 | 0.03 | | ^1Au | 3 | 1.4135853 | 38.46561 | 310246.108 | 92.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0967968 | 2.63398 | 21244.449 | 0.04 | | ^3Au | 2 | 0.4064812 | 11.06092 | 89212.315 | 0.09 | | ^3Au | 3 | 1.3626432 | 37.07941 | 299065.614 | 96.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9865030126 2 ^1Ag -198.9842298730 3 ^1Ag -198.5870636995 1 ^3Ag -198.2497231483 2 ^3Ag -197.8865860476 3 ^3Ag -197.7668285331 1 ^1B3u -199.0368804793 2 ^1B3u -198.5824356333 3 ^1B3u -198.1447527357 1 ^3B3u -199.0528062921 2 ^3B3u -198.6697782037 3 ^3B3u -198.1655561062 1 ^1B2u -199.0368804793 2 ^1B2u -198.5824356333 3 ^1B2u -198.1447527357 1 ^3B2u -199.0528062921 2 ^3B2u -198.6697782037 3 ^3B2u -198.1655561062 1 ^1B1g -198.9865046675 2 ^1B1g -198.5762382940 3 ^1B1g -197.6333720997 1 ^3B1g -198.9894932814 2 ^3B1g -198.6642475000 3 ^3B1g -197.6920126663 1 ^1B1u -198.6333049219 2 ^1B1u -198.5817864484 3 ^1B1u -198.5037891004 1 ^3B1u -199.0269929479 2 ^3B1u -198.9805119400 3 ^3B1u -198.1925726523 1 ^1B2g -199.0220113215 2 ^1B2g -198.6015527143 3 ^1B2g -198.1557957667 1 ^3B2g -199.0244789383 2 ^3B2g -198.6959559470 3 ^3B2g -198.1436529753 1 ^1B3g -199.0220113215 2 ^1B3g -198.6015527143 3 ^1B3g -198.1557957667 1 ^3B3g -199.0244789383 2 ^3B3g -198.6959559470 3 ^3B3g -198.1436529753 1 ^1Au -198.9827190360 2 ^1Au -198.5817879603 3 ^1Au -197.6647009406 1 ^3Au -198.9814893968 2 ^3Au -198.6718050094 3 ^3Au -197.7156430201 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1495.632 309.051 Date and time (Linux) : Wed Oct 9 10:10:06 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 56 seconds Total wall time used in DALTON: 5 minutes 9 seconds Date and time (Linux) : Wed Oct 9 10:10:06 2019 Host name : nazare090.cluster