************************************************************************ *************** 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 09:50:24 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.391745 0.000000 1.000000 0.000000 IC 19.391745 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26061.55 MHz ( 0.869320 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 -26.385499 -1.779386 -0.793208 Huckel EHT eigenvalues for symmetry : 2 -0.798092 Huckel EHT eigenvalues for symmetry : 3 -0.798092 Huckel EHT eigenvalues for symmetry : 5 -26.385199 -1.458405 -0.568703 Huckel EHT eigenvalues for symmetry : 6 -0.661908 Huckel EHT eigenvalues for symmetry : 7 -0.661908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:50:24 2019 Host name : nazare089.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 -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 -198.598745999 1.66D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.004529 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.679848489 3.03D-01 -8.11D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999876 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.684003339 7.96D-02 -4.15D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001871 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.684448527 2.60D-02 -4.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001120 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.684487327 3.75D-03 -3.88D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001316 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.684488066 1.91D-04 -7.39D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001293 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.684488068 9.62D-06 -1.84D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001294 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.684488068 1.03D-06 -4.66D-12 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001294 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.684488068 2.71D-07 -2.84D-14 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.684488067741 2.71D-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 -26.43497224 -1.75965450 -0.73818786 1.49057914 1.73894346 3.47105798 3.87872645 7.53598922 2 B3u -0.80329266 1.30640610 3.68801397 3 B2u -0.80329266 1.30640610 3.68801397 4 B1g 3.87872645 5 B1u -26.43473363 -1.50385835 0.08329099 1.34781240 2.15052909 3.92540156 4.94863229 7.94659402 6 B2g -0.66578296 1.49681995 4.14024968 7 B3g -0.66578296 1.49681995 4.14024968 8 Au 3.92540156 E(LUMO) : 0.08329099 au (symmetry 5) - E(HOMO) : -0.66578296 au (symmetry 6) ------------------------------------------ gap : 0.74907395 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: -198.684488067741 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -228.684488067741 @ Final gradient norm: 0.000000271034 Date and time (Linux) : Wed Oct 9 09:50:24 2019 Host name : nazare089.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 -0.0021 0.0069 -0.3128 0.2061 0.0273 -0.0000 2 F :s 0.0019 0.6650 0.1819 -1.3886 0.9423 0.2284 -0.0000 3 F :s -0.0002 -0.0229 0.0384 1.8178 -1.0100 -0.0691 0.0000 4 F :pz -0.0010 -0.0917 0.6402 -0.5121 -0.8943 -0.1431 0.0000 5 F :pz 0.0007 0.0108 0.0029 0.6607 0.9663 0.0894 -0.0000 6 F :dxx -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 -0.3531 7 F :dyy -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 0.3531 8 F :dzz -0.0006 0.0070 -0.0175 -0.0750 0.0965 -0.4241 -0.0000 Orbital 8 1 F :s 0.3836 2 F :s 2.8324 3 F :s -0.8714 4 F :pz 0.0517 5 F :pz -0.0405 6 F :dxx -0.5853 7 F :dyy -0.5853 8 F :dzz -0.5375 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6825 -0.9473 -0.0383 2 F :px -0.0104 1.0807 0.0850 3 F :dxz -0.0105 -0.0143 0.6990 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6825 -0.9473 -0.0383 2 F :py -0.0104 1.0807 0.0850 3 F :dyz -0.0105 -0.0143 0.6990 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7062 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0022 -0.0026 -0.0862 0.4963 -0.0000 -0.2162 2 F :s 0.0021 0.7337 -0.2204 -0.4960 1.9360 -0.0000 -0.7916 3 F :s -0.0013 0.0154 -0.1445 0.2352 -3.1657 0.0000 1.3921 4 F :pz -0.0008 0.0827 0.7267 -0.8667 -0.2919 -0.0000 0.1110 5 F :pz 0.0012 -0.0193 0.2214 1.4296 1.1596 0.0000 -0.7207 6 F :dxx -0.0003 -0.0001 -0.0014 -0.0232 0.0760 0.3540 -0.2457 7 F :dyy -0.0003 -0.0001 -0.0014 -0.0232 0.0760 -0.3540 -0.2457 8 F :dzz -0.0006 -0.0030 0.0067 -0.0257 0.1517 0.0000 0.4316 Orbital 8 1 F :s 0.3026 2 F :s 2.6006 3 F :s -0.1692 4 F :pz 0.0497 5 F :pz -0.3815 6 F :dxx -0.6201 7 F :dyy -0.6201 8 F :dzz -0.5521 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7434 -0.9213 0.0894 2 F :px 0.0036 1.3208 -0.1759 3 F :dxz -0.0005 0.0318 0.7199 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7434 -0.9213 0.0894 2 F :py 0.0036 1.3208 -0.1759 3 F :dyz -0.0005 0.0318 0.7199 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7080 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 09:50:24 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0923116319035557 Iter. 1: Coupled cluster CC2 energy : -199.0923407531905980 Iter. 2: Coupled cluster CC2 energy : -199.0972343549119898 Iter. 3: Coupled cluster CC2 energy : -199.0980385955410839 Iter. 4: Coupled cluster CC2 energy : -199.0980331157900309 Iter. 5: Coupled cluster CC2 energy : -199.0980343654480293 Iter. 6: Coupled cluster CC2 energy : -199.0980351565572448 Iter. 7: Coupled cluster CC2 energy : -199.0980352760368532 Iter. 8: Coupled cluster CC2 energy : -199.0980352259424251 Iter. 9: Coupled cluster CC2 energy : -199.0980352252909995 CC2 energy converged to within 0.10D-07 is -199.098035225291 Final 2-norm of the CC vector function: 2.46084168D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6844880677 Total MP2 energy: -199.0923116319 Total CC2 energy: -199.0980352253 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.818 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0034200266 27.3044478677 2 1.4946562198 40.6716646598 3 1.4968804508 40.7321890622 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.094615198694044 @@ 1 2 -197.603379005453149 @@ 1 3 -197.601154774525583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1392 % Double Excitation Contribution : 8.8608 % ||T1||/||T2|| : 3.2071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.949423 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.158208 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.185014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.190934 Printed all double excitations greater than 0.059534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7226 % Double Excitation Contribution : 93.2774 % ||T1||/||T2|| : 0.2685 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 | 32 | | 0.179601 | | 7 7 | 1 1 | 34 | | -0.179601 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.682076 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.682076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.051856 Printed all double excitations greater than 0.193160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1330 % Double Excitation Contribution : 89.8670 % ||T1||/||T2|| : 0.3358 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 | 16 | | -0.162728 | | 3 3 | 1 1 | 18 | | -0.162728 | | 6 6 | 1 1 | 32 | | 0.142660 | | 7 7 | 1 1 | 34 | | 0.142660 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.661905 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.063665 Printed all double excitations greater than 0.189596 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9071055081 24.6835965002 2 1.3769074687 37.4675581515 3 1.4555392471 39.6072376868 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.190929717178960 @@ 1 2 -197.721127756622565 @@ 1 3 -197.642495978142534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9066 % Double Excitation Contribution (+/-): 0.2203 % / 0.8731 % ||T1||/||T2|| : 9.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.986600 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.050679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6118 % Double Excitation Contribution (+/-): 0.1421 % / 0.2461 % ||T1||/||T2|| : 16.0178 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 | 16 | | 0.580933 | | 3 3 | 1 1 | 18 | | 0.580933 | | 6 6 | 1 1 | 32 | | 0.378812 | | 7 7 | 1 1 | 34 | | 0.378812 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.019535 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.019535 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.025976 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.025976 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.013846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2136 % Double Excitation Contribution (+/-): 0.2889 % / 0.4975 % ||T1||/||T2|| : 11.2320 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 | 16 | | -0.638099 | | 3 3 | 1 1 | 18 | | 0.638099 | | 6 6 | 1 1 | 32 | | -0.297927 | | 7 7 | 1 1 | 34 | | 0.297927 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.031422 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.031422 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.035600 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035600 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.021454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017736 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697600818 4.6194068094 2 1.4089970494 38.3407600613 3 1.6103290904 43.8192835823 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.928275143490310 @@ 2 2 -197.689038175912884 @@ 2 3 -197.487706134930789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7845 % Double Excitation Contribution : 4.2155 % ||T1||/||T2|| : 4.7667 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 | 17 | | 0.974937 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.151325 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.046270 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.043986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195739 Printed all double excitations greater than 0.041064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5665 % Double Excitation Contribution : 6.4335 % ||T1||/||T2|| : 3.8136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.960977 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.125100 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.075733 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.106792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193460 Printed all double excitations greater than 0.050729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1594 % Double Excitation Contribution : 3.8406 % ||T1||/||T2|| : 5.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.979385 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.113524 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.100320 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206362613 3.2826796562 2 1.3788556031 37.5205695862 3 1.5881904150 43.2168595807 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.977398963979851 @@ 2 2 -197.719179622182963 @@ 2 3 -197.509844810309090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8876 % Double Excitation Contribution (+/-): 0.2396 % / 0.8728 % ||T1||/||T2|| : 9.4285 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 | 17 | | 0.989528 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.021705 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.063380 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027302 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.021708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0167 % Double Excitation Contribution (+/-): 0.6483 % / 1.3350 % ||T1||/||T2|| : 7.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.964426 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (+) 571 | 0.028798 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.056383 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.055988 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.035231 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.045643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.2446 % / 0.7744 % ||T1||/||T2|| : 9.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.974285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022093 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | -0.049233 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.023363 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697600818 4.6194068094 2 1.4089970494 38.3407600613 3 1.6103290904 43.8192835823 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.928275143490310 @@ 3 2 -197.689038175912856 @@ 3 3 -197.487706134930789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7845 % Double Excitation Contribution : 4.2155 % ||T1||/||T2|| : 4.7667 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 | 18 | | 0.974937 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.151325 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.043986 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.046270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195739 Printed all double excitations greater than 0.041064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5665 % Double Excitation Contribution : 6.4335 % ||T1||/||T2|| : 3.8136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.960977 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.125100 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.075733 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.106792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193460 Printed all double excitations greater than 0.050729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1594 % Double Excitation Contribution : 3.8406 % ||T1||/||T2|| : 5.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.979385 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.100320 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.113524 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206362613 3.2826796562 2 1.3788556031 37.5205695862 3 1.5881904150 43.2168595807 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.977398963979851 @@ 3 2 -197.719179622182963 @@ 3 3 -197.509844810309090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8876 % Double Excitation Contribution (+/-): 0.2396 % / 0.8728 % ||T1||/||T2|| : 9.4285 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 | 18 | | 0.989528 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.021705 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.063380 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.021708 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0167 % Double Excitation Contribution (+/-): 0.6483 % / 1.3350 % ||T1||/||T2|| : 7.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.964426 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 606 | 0.028798 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.056383 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.055988 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.035231 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.045643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.2446 % / 0.7744 % ||T1||/||T2|| : 9.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.974285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022093 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.023363 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | -0.049233 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4946561319 40.6716622663 2 1.5046424421 40.9434035897 3 1.5134889779 41.1841300744 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.603379093414787 @@ 4 2 -197.593392783222242 @@ 4 3 -197.584546247418757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4822 % Double Excitation Contribution : 96.5178 % ||T1||/||T2|| : 0.1899 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 | 12 | | 0.129265 | | 7 6 | 1 1 | 10 | | 0.129262 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.981789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.037321 Printed all double excitations greater than 0.196487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8085 % Double Excitation Contribution : 4.1915 % ||T1||/||T2|| : 4.7810 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 | 6 | | -0.681571 | | 3 2 | 1 1 | 4 | | 0.681550 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.051853 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.051855 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.104020 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.104017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0338 % Double Excitation Contribution : 5.9662 % ||T1||/||T2|| : 3.9700 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 | 6 | | 0.685305 | | 3 2 | 1 1 | 4 | | 0.685300 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.058120 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.066156 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.066154 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.117851 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.117852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.193942 Printed all double excitations greater than 0.048852 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4555394925 39.6072443620 2 1.4938661690 40.6501662841 3 1.5049592420 40.9520241549 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.642495732834476 @@ 4 2 -197.604169056249134 @@ 4 3 -197.593075983273110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2136 % Double Excitation Contribution (+/-): 0.2889 % / 0.4975 % ||T1||/||T2|| : 11.2321 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 | 6 | | 0.638092 | | 3 2 | 1 1 | 4 | | 0.638105 | | 6 7 | 1 1 | 12 | | 0.297927 | | 7 6 | 1 1 | 10 | | 0.297931 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.031421 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.031422 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.035599 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.035601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1500 % Double Excitation Contribution (+/-): 0.0201 % / 68.8299 % ||T1||/||T2|| : 0.6726 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 | 6 | | -0.283868 | | 3 2 | 1 1 | 4 | | 0.283864 | | 6 7 | 1 1 | 12 | | -0.273881 | | 7 6 | 1 1 | 10 | | 0.273877 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.829127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.111624 Printed all double excitations greater than 0.165952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2837 % Double Excitation Contribution (+/-): 0.8085 % / 2.9078 % ||T1||/||T2|| : 5.0901 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 | 6 | | -0.689281 | | 3 2 | 1 1 | 4 | | 0.689267 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.050030 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.050023 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.127467 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.055270 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.055278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038555 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5905432473 16.0694991952 2 1.2189670210 33.1697799489 3 1.3888897761 37.7936133236 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.507491977977423 @@ 5 2 -197.879068204247005 @@ 5 3 -197.709145449158456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1406 % Double Excitation Contribution : 2.8594 % ||T1||/||T2|| : 5.8286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.957032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.096468 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.044612 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.047946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8285 % Double Excitation Contribution : 11.1715 % ||T1||/||T2|| : 2.8198 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 | | 0.913433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.243624 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.112249 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.112249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.188498 Printed all double excitations greater than 0.066848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3390 % Double Excitation Contribution : 4.6610 % ||T1||/||T2|| : 4.5227 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 | 33 | | -0.689603 | | 3 7 | 1 1 | 35 | | 0.689603 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.096778 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.096778 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.065562 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.065562 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047702 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043179 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497499400 6.7960415747 2 1.1254757566 30.6257532315 3 1.2881758051 35.0530467613 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.848285285254832 @@ 5 2 -197.972559468704475 @@ 5 3 -197.809859420237387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6105 % Double Excitation Contribution (+/-): 0.1009 % / 0.2886 % ||T1||/||T2|| : 15.9919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992033 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015163 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.016660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8707 % Double Excitation Contribution (+/-): 0.2098 % / 0.9195 % ||T1||/||T2|| : 9.3570 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 | | -0.974832 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.053256 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024606 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9480 % Double Excitation Contribution (+/-): 0.4274 % / 0.6246 % ||T1||/||T2|| : 9.6982 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 | 33 | | 0.665943 | | 3 7 | 1 1 | 35 | | 0.665943 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.038702 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.038702 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.022289 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.022289 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.031944 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.031944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020514 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934519373 7.9852334142 2 1.5103616520 41.0990312093 3 1.5562573399 42.3479164043 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.804583287948816 @@ 6 2 -197.587673573262322 @@ 6 3 -197.541777885439529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3750 % Double Excitation Contribution : 5.6250 % ||T1||/||T2|| : 4.0961 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 | 7 | | 0.968045 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.185522 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056413 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.194294 Printed all double excitations greater than 0.047434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8180 % Double Excitation Contribution : 32.1820 % ||T1||/||T2|| : 1.4517 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 | 18 | | 0.335251 | | 1 6 | 2 1 | 19 | | 0.338486 | | 5 2 | 2 1 | 8 | | 0.668220 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.552313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.164703 Printed all double excitations greater than 0.113458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9172 % Double Excitation Contribution : 27.0828 % ||T1||/||T2|| : 1.6408 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 | 18 | | -0.406723 | | 1 6 | 2 1 | 19 | | -0.254129 | | 5 2 | 2 1 | 8 | | 0.693636 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.414884 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.205771 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.143230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.170783 Printed all double excitations greater than 0.104082 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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. 8 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2568592148 6.9894947824 2 1.4714200079 40.0393751685 3 1.5337609262 41.7357578494 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.841176010469070 @@ 6 2 -197.626615217415747 @@ 6 3 -197.564274299077283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6887 % Double Excitation Contribution (+/-): 0.2350 % / 1.0763 % ||T1||/||T2|| : 8.6753 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 | 7 | | 0.988766 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.075431 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028163 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5931 % Double Excitation Contribution (+/-): 0.1474 % / 4.2595 % ||T1||/||T2|| : 4.6574 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 | 18 | | 0.604779 | | 1 6 | 2 1 | 19 | | 0.251794 | | 5 2 | 2 1 | 8 | | 0.718496 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.195399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9232 % Double Excitation Contribution (+/-): 0.3193 % / 25.7574 % ||T1||/||T2|| : 1.6837 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 | 18 | | -0.546779 | | 1 6 | 2 1 | 19 | | 0.588092 | | 5 2 | 2 1 | 8 | | -0.202821 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.502002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.171957 Printed all double excitations greater than 0.102131 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934519373 7.9852334142 2 1.5103616520 41.0990312093 3 1.5562573399 42.3479164043 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.804583287948816 @@ 7 2 -197.587673573262322 @@ 7 3 -197.541777885439529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3750 % Double Excitation Contribution : 5.6250 % ||T1||/||T2|| : 4.0961 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 | 8 | | 0.968045 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.185522 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056413 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.194294 Printed all double excitations greater than 0.047434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8180 % Double Excitation Contribution : 32.1820 % ||T1||/||T2|| : 1.4517 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 | 19 | | 0.335251 | | 1 7 | 2 1 | 20 | | 0.338486 | | 5 3 | 2 1 | 9 | | 0.668220 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.552313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.164703 Printed all double excitations greater than 0.113458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9172 % Double Excitation Contribution : 27.0828 % ||T1||/||T2|| : 1.6408 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 | 19 | | -0.406723 | | 1 7 | 2 1 | 20 | | -0.254129 | | 5 3 | 2 1 | 9 | | 0.693636 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.414884 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.205771 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.143230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.170783 Printed all double excitations greater than 0.104082 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2568592148 6.9894947824 2 1.4714200079 40.0393751685 3 1.5337609262 41.7357578494 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.841176010469070 @@ 7 2 -197.626615217415775 @@ 7 3 -197.564274299077283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6887 % Double Excitation Contribution (+/-): 0.2350 % / 1.0763 % ||T1||/||T2|| : 8.6753 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 | 8 | | 0.988766 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.075431 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028163 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5931 % Double Excitation Contribution (+/-): 0.1474 % / 4.2595 % ||T1||/||T2|| : 4.6574 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 | 19 | | 0.604779 | | 1 7 | 2 1 | 20 | | 0.251794 | | 5 3 | 2 1 | 9 | | 0.718496 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.195399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9232 % Double Excitation Contribution (+/-): 0.3193 % / 25.7574 % ||T1||/||T2|| : 1.6837 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 | 19 | | -0.546779 | | 1 7 | 2 1 | 20 | | 0.588092 | | 5 3 | 2 1 | 9 | | -0.202821 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.502002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.171957 Printed all double excitations greater than 0.102131 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no. 10 3 1.63374999D+00 1.15281427D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.38178872 2 1.38889924 3 1.63374999 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.152814D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 1.63375501D+00 3.67710378D-06 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.38181621 2 1.38889302 3 1.63375501 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.677104D-06 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3818243872 37.6013543112 2 1.3888902277 37.7936256106 3 1.6337517539 44.4566466782 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.716210838077615 @@ 8 2 -197.709144997619404 @@ 8 3 -197.464283471421282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6370 % Double Excitation Contribution : 4.3630 % ||T1||/||T2|| : 4.6819 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 | 12 | | -0.689818 | | 3 6 | 1 1 | 10 | | 0.689835 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.094841 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.094839 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.063259 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.063258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3391 % Double Excitation Contribution : 4.6609 % ||T1||/||T2|| : 4.5227 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 | 12 | | 0.689580 | | 3 6 | 1 1 | 10 | | 0.689628 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.096778 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.096772 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.065564 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.065560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0522 % Double Excitation Contribution : 96.9478 % ||T1||/||T2|| : 0.1774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.118997 | | 7 2 | 1 1 | 4 | | 0.121021 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701831 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.689699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.034941 Printed all double excitations greater than 0.196924 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3442234517 36.5781808069 2 1.3820494414 37.6074783472 3 1.6320868850 44.4113432916 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.753811773639484 @@ 8 2 -197.715985783886197 @@ 8 3 -197.465948340296336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5169 % Double Excitation Contribution (+/-): 0.5956 % / 0.8875 % ||T1||/||T2|| : 8.1502 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 | 12 | | 0.693382 | | 3 6 | 1 1 | 10 | | 0.693378 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.043450 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.043451 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.025923 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.026958 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.025923 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.026958 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.040027 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.040027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1055 % Double Excitation Contribution (+/-): 0.7544 % / 1.1401 % ||T1||/||T2|| : 7.1962 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 | 12 | | -0.698600 | | 3 6 | 1 1 | 10 | | 0.698605 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.047980 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.047981 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.030522 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.031966 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.030522 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.031966 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.044329 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.044329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9398 % Double Excitation Contribution (+/-): 0.2637 % / 75.7965 % ||T1||/||T2|| : 0.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.345573 | | 7 2 | 1 1 | 4 | | -0.345581 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.614130 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.614115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.097857 Printed all double excitations greater than 0.174425 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0980352252909995 Iter. 1: Coupled cluster CCSD energy : -199.0897338959354670 Iter. 2: Coupled cluster CCSD energy : -199.0979854740158146 Iter. 3: Coupled cluster CCSD energy : -199.0998328536347231 Iter. 4: Coupled cluster CCSD energy : -199.1001076044164506 Iter. 5: Coupled cluster CCSD energy : -199.1001526382397913 Iter. 6: Coupled cluster CCSD energy : -199.1001107164204598 Iter. 7: Coupled cluster CCSD energy : -199.1001162905816386 Iter. 8: Coupled cluster CCSD energy : -199.1001137409600688 Iter. 9: Coupled cluster CCSD energy : -199.1001134426316526 Iter. 10: Coupled cluster CCSD energy : -199.1001133303005872 Iter. 11: Coupled cluster CCSD energy : -199.1001133009455657 Iter. 12: Coupled cluster CCSD energy : -199.1001132927882509 CCSD energy converged to within 0.10D-07 is -199.100113292788 Final 2-norm of the CC vector function: 5.31576565D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6844880677 Total RSTAR energy: -199.0980352253 Total CCSD energy: -199.1001132928 +--------------------------------------------+ ! 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: 2617 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 0.4421404190 12.0312528163 2 0.4486782962 12.2091575037 3 0.8659452380 23.5635685768 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.657972873784161 @@ 1 2 -198.651434996618548 @@ 1 3 -198.234168054757220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0732 % Double Excitation Contribution : 99.9268 % ||T1||/||T2|| : 0.0271 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 | 16 | | -0.008040 | | 3 3 | 1 1 | 18 | | 0.008040 | | 6 6 | 1 1 | 32 | | 0.015774 | | 6 6 | 2 1 | 33 | | 0.006538 | | 7 7 | 1 1 | 34 | | -0.015774 | | 7 7 | 2 1 | 35 | | -0.006538 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.607545 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.607545 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.343373 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.343373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.005410 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3197 % Double Excitation Contribution : 99.6803 % ||T1||/||T2|| : 0.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.048974 | | 6 6 | 1 1 | 32 | | 0.015853 | | 7 7 | 1 1 | 34 | | 0.015853 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.598710 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598710 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.355769 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.355769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.011308 Printed all double excitations greater than 0.199680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5154 % Double Excitation Contribution : 50.4846 % ||T1||/||T2|| : 0.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.694170 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.613013 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.185740 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.185740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.140734 Printed all double excitations greater than 0.142105 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 0.8982102449 24.4415440743 2 1.3671181770 37.2011779745 3 1.4489852059 39.4288931512 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.201903047923707 @@ 1 2 -197.732995115799582 @@ 1 3 -197.651128086928168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4453 % Double Excitation Contribution (+/-): 0.1455 % / 1.4092 % ||T1||/||T2|| : 7.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.984060 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.075363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3246 % Double Excitation Contribution (+/-): 0.1048 % / 0.5706 % ||T1||/||T2|| : 12.1267 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 | 16 | | 0.564378 | | 3 3 | 1 1 | 18 | | 0.564378 | | 6 6 | 1 1 | 32 | | 0.401313 | | 7 7 | 1 1 | 34 | | 0.401313 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.028189 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.028189 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028806 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028806 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.017410 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.017410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.1121 % / 0.7433 % ||T1||/||T2|| : 10.7654 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 | 16 | | -0.601880 | | 3 3 | 1 1 | 18 | | 0.601880 | | 6 6 | 1 1 | 32 | | -0.365136 | | 7 7 | 1 1 | 34 | | 0.365136 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.018585 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.031190 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.018585 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031190 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.034576 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.034576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018498 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1639107920 4.4602395366 2 0.9005998308 24.5065680164 3 1.3400041539 36.4633678759 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.936202500813863 @@ 2 2 -198.199513461950090 @@ 2 3 -197.760109138843262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7365 % Double Excitation Contribution : 7.2635 % ||T1||/||T2|| : 3.5732 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 | 17 | | 0.959268 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.230980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0878 % Double Excitation Contribution : 93.9122 % ||T1||/||T2|| : 0.2546 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 | 8 | | -0.081886 | | 5 6 | 1 1 | 17 | | 0.222310 | | 5 6 | 2 1 | 18 | | -0.053374 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.209114 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.927243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.049347 Printed all double excitations greater than 0.193817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0696 % Double Excitation Contribution : 97.9304 % ||T1||/||T2|| : 0.1454 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 | 8 | | 0.076213 | | 5 6 | 1 1 | 17 | | -0.055038 | | 5 6 | 2 1 | 18 | | -0.090650 | | 5 6 | 3 1 | 19 | | -0.049634 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.814700 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.507580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.028772 Printed all double excitations greater than 0.197920 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.1177620073 3.2044672263 2 0.8423625230 22.9218502573 3 1.2657189745 34.4419653178 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.982351285474749 @@ 2 2 -198.257750769792437 @@ 2 3 -197.834394318256329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4845 % Double Excitation Contribution (+/-): 0.1431 % / 1.3724 % ||T1||/||T2|| : 8.0613 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 | 17 | | 0.987281 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.091599 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6051 % Double Excitation Contribution (+/-): 1.6059 % / 84.7890 % ||T1||/||T2|| : 0.3968 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 | 8 | | -0.163061 | | 5 6 | 1 1 | 17 | | 0.309195 | | 5 6 | 2 1 | 18 | | -0.086792 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.888873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.073770 Printed all double excitations greater than 0.185898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0409 % Double Excitation Contribution (+/-): 0.6798 % / 95.2793 % ||T1||/||T2|| : 0.2052 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 | 8 | | 0.104882 | | 5 6 | 1 1 | 17 | | -0.096665 | | 5 6 | 2 1 | 18 | | -0.091074 | | 5 6 | 3 1 | 19 | | -0.092142 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.888616 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.348389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.040204 Printed all double excitations greater than 0.195917 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1639107920 4.4602395366 2 0.9005998308 24.5065680164 3 1.3400041539 36.4633678759 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.936202500813863 @@ 3 2 -198.199513461950090 @@ 3 3 -197.760109138843291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7365 % Double Excitation Contribution : 7.2635 % ||T1||/||T2|| : 3.5732 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 | 18 | | 0.959268 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.230980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0878 % Double Excitation Contribution : 93.9122 % ||T1||/||T2|| : 0.2546 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 | 9 | | -0.081886 | | 5 7 | 1 1 | 18 | | 0.222310 | | 5 7 | 2 1 | 19 | | -0.053374 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.209114 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.927243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.049347 Printed all double excitations greater than 0.193817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0696 % Double Excitation Contribution : 97.9304 % ||T1||/||T2|| : 0.1454 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 | 9 | | 0.076213 | | 5 7 | 1 1 | 18 | | -0.055038 | | 5 7 | 2 1 | 19 | | -0.090650 | | 5 7 | 3 1 | 20 | | -0.049634 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.814700 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.507580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.028772 Printed all double excitations greater than 0.197920 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.1177620073 3.2044672263 2 0.8423625230 22.9218502573 3 1.2657189745 34.4419653178 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.982351285474749 @@ 3 2 -198.257750769792437 @@ 3 3 -197.834394318256329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4845 % Double Excitation Contribution (+/-): 0.1431 % / 1.3724 % ||T1||/||T2|| : 8.0613 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 | 18 | | 0.987281 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.091599 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6051 % Double Excitation Contribution (+/-): 1.6059 % / 84.7890 % ||T1||/||T2|| : 0.3968 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 | 9 | | -0.163061 | | 5 7 | 1 1 | 18 | | 0.309195 | | 5 7 | 2 1 | 19 | | -0.086792 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.888873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.073770 Printed all double excitations greater than 0.185898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0409 % Double Excitation Contribution (+/-): 0.6798 % / 95.2793 % ||T1||/||T2|| : 0.2052 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 | 9 | | 0.104882 | | 5 7 | 1 1 | 18 | | -0.096665 | | 5 7 | 2 1 | 19 | | -0.091074 | | 5 7 | 3 1 | 20 | | -0.092142 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.888616 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.348389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.040204 Printed all double excitations greater than 0.195917 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.4421398799 12.0312381465 2 0.9744877420 26.5171603566 3 1.5071193097 41.0108025860 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.657973412888254 @@ 4 2 -198.125625550746093 @@ 4 3 -197.592993983107590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0370 % Double Excitation Contribution : 99.9630 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.005720 | | 3 2 | 1 1 | 4 | | -0.005720 | | 6 7 | 1 1 | 12 | | 0.011221 | | 6 7 | 2 1 | 13 | | 0.004651 | | 7 6 | 1 1 | 10 | | 0.011221 | | 7 6 | 2 1 | 11 | | 0.004651 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.864421 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.488552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.003848 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1893 % Double Excitation Contribution : 99.8107 % ||T1||/||T2|| : 0.0435 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 | 6 | | 0.025303 | | 3 2 | 1 1 | 4 | | 0.025303 | | 6 7 | 1 1 | 12 | | 0.016105 | | 7 6 | 1 1 | 10 | | 0.016105 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.472852 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.851551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.008701 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8697 % Double Excitation Contribution : 3.1303 % ||T1||/||T2|| : 5.5629 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 | 6 | | -0.634222 | | 3 2 | 1 1 | 4 | | 0.634222 | | 6 7 | 1 1 | 12 | | -0.286539 | | 7 6 | 1 1 | 10 | | 0.286539 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.040992 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.040992 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.087533 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.087533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.035385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.4305706012 11.7164220598 2 0.8939325450 24.3251419404 3 1.4489852057 39.4288931479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.669542691550561 @@ 4 2 -198.206180747766723 @@ 4 3 -197.651128087051063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1466 % Double Excitation Contribution (+/-): 0.0440 % / 99.8094 % ||T1||/||T2|| : 0.0383 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 | 6 | | 0.009362 | | 3 2 | 1 1 | 4 | | -0.009362 | | 6 7 | 1 1 | 12 | | -0.023175 | | 6 7 | 2 1 | 13 | | -0.009629 | | 7 6 | 1 1 | 10 | | 0.023175 | | 7 6 | 2 1 | 11 | | 0.009629 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.887334 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.442703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.007657 Printed all double excitations greater than 0.199853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6382 % Double Excitation Contribution (+/-): 0.0688 % / 99.2930 % ||T1||/||T2|| : 0.0801 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 | 6 | | -0.047153 | | 3 2 | 1 1 | 4 | | 0.047153 | | 6 7 | 1 1 | 12 | | -0.028044 | | 7 6 | 1 1 | 10 | | 0.028044 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.425626 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.873859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.015977 Printed all double excitations greater than 0.199361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.1121 % / 0.7433 % ||T1||/||T2|| : 10.7654 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 | 6 | | 0.601880 | | 3 2 | 1 1 | 4 | | 0.601880 | | 6 7 | 1 1 | 12 | | 0.365136 | | 7 6 | 1 1 | 10 | | 0.365136 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.018585 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.031190 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.018585 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.031190 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.034576 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.034576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018498 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 0.5889084577 16.0250143062 2 0.9339889965 25.4151334304 3 0.9609091252 26.1476673978 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.511204835116217 @@ 5 2 -198.166124296333976 @@ 5 3 -198.139204167546467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8455 % Double Excitation Contribution : 5.1545 % ||T1||/||T2|| : 4.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.943283 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.141130 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.069087 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.070383 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.070383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2033 % Double Excitation Contribution : 99.7967 % ||T1||/||T2|| : 0.0451 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 | 33 | | 0.026579 | | 3 7 | 1 1 | 35 | | -0.026579 | | 6 2 | 1 1 | 19 | | 0.016240 | | 7 3 | 1 1 | 21 | | -0.016240 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.687820 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.687820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.009017 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6461 % Double Excitation Contribution : 91.3539 % ||T1||/||T2|| : 0.3076 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 | | -0.286070 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.645418 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.645418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.058808 Printed all double excitations greater than 0.191159 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.2407301725 6.5506012138 2 0.4813412709 13.0979622581 3 1.1094525741 30.1897402559 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.859383120325219 @@ 5 2 -198.618772021905443 @@ 5 3 -197.990660718712661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5596 % Double Excitation Contribution (+/-): 0.0924 % / 0.3480 % ||T1||/||T2|| : 15.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.991537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3753 % Double Excitation Contribution (+/-): 0.0426 % / 99.5820 % ||T1||/||T2|| : 0.0614 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 | 33 | | 0.021644 | | 3 7 | 1 1 | 35 | | 0.021644 | | 5 1 | 1 2 | 7 | | 0.024299 | | 5 1 | 1 3 | 13 | | 0.039096 | | 6 2 | 1 1 | 19 | | -0.015092 | | 7 3 | 1 1 | 21 | | -0.015092 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.701591 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.701591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.012253 Printed all double excitations greater than 0.199624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6154 % Double Excitation Contribution (+/-): 0.1179 % / 2.2668 % ||T1||/||T2|| : 6.3980 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 | | -0.970142 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.117879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030885 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.2700330171 7.3479721782 2 0.7996023566 21.7582869407 3 1.3331467797 36.2767692301 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.830080275670525 @@ 6 2 -198.300510936187379 @@ 6 3 -197.766966513109168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1490 % Double Excitation Contribution : 13.8510 % ||T1||/||T2|| : 2.4939 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 | 7 | | 0.924872 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.341366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.185633 Printed all double excitations greater than 0.074434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2804 % Double Excitation Contribution : 86.7196 % ||T1||/||T2|| : 0.3913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.087766 | | 5 2 | 1 1 | 7 | | -0.347725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.900593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.072885 Printed all double excitations greater than 0.186247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9360 % Double Excitation Contribution : 98.0640 % ||T1||/||T2|| : 0.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.117904 | | 5 2 | 1 1 | 7 | | -0.050229 | | 5 2 | 2 1 | 8 | | -0.031157 | | 5 2 | 3 1 | 9 | | -0.033858 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.670965 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.709260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.027828 Printed all double excitations greater than 0.198055 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.2466908678 6.7127999857 2 0.7212317230 19.6257135195 3 1.3562708494 36.9060071748 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.853422424954857 @@ 6 2 -198.378881569769305 @@ 6 3 -197.743842443425137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4425 % Double Excitation Contribution (+/-): 0.1192 % / 2.4383 % ||T1||/||T2|| : 6.1725 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 | 7 | | 0.982448 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.138666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7006 % Double Excitation Contribution (+/-): 1.2079 % / 72.0915 % ||T1||/||T2|| : 0.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.170332 | | 5 2 | 1 1 | 7 | | -0.476776 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.822910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.103345 Printed all double excitations greater than 0.171230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7400 % Double Excitation Contribution (+/-): 0.7368 % / 91.5232 % ||T1||/||T2|| : 0.2896 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 | 18 | | -0.069411 | | 1 6 | 2 1 | 19 | | 0.229349 | | 5 2 | 2 1 | 8 | | -0.099615 | | 5 2 | 3 1 | 9 | | -0.065388 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.610645 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.714551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.055642 Printed all double excitations greater than 0.192104 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.2700330171 7.3479721782 2 0.7996023566 21.7582869407 3 1.3331467797 36.2767692301 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.830080275670525 @@ 7 2 -198.300510936187379 @@ 7 3 -197.766966513109168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1490 % Double Excitation Contribution : 13.8510 % ||T1||/||T2|| : 2.4939 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 | 8 | | 0.924872 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.341366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.185633 Printed all double excitations greater than 0.074434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2804 % Double Excitation Contribution : 86.7196 % ||T1||/||T2|| : 0.3913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.087766 | | 5 3 | 1 1 | 8 | | -0.347725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.900593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.072885 Printed all double excitations greater than 0.186247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9360 % Double Excitation Contribution : 98.0640 % ||T1||/||T2|| : 0.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.117904 | | 5 3 | 1 1 | 8 | | -0.050229 | | 5 3 | 2 1 | 9 | | -0.031157 | | 5 3 | 3 1 | 10 | | -0.033858 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.670965 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.709260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.027828 Printed all double excitations greater than 0.198055 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.2466908678 6.7127999857 2 0.7212317230 19.6257135195 3 1.3562708494 36.9060071748 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.853422424954857 @@ 7 2 -198.378881569769305 @@ 7 3 -197.743842443425137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4425 % Double Excitation Contribution (+/-): 0.1192 % / 2.4383 % ||T1||/||T2|| : 6.1725 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 | 8 | | 0.982448 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.138666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7006 % Double Excitation Contribution (+/-): 1.2079 % / 72.0915 % ||T1||/||T2|| : 0.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.170332 | | 5 3 | 1 1 | 8 | | -0.476776 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.822910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.103345 Printed all double excitations greater than 0.171230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7400 % Double Excitation Contribution (+/-): 0.7368 % / 91.5232 % ||T1||/||T2|| : 0.2896 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 | 19 | | -0.069411 | | 1 7 | 2 1 | 20 | | 0.229349 | | 5 3 | 2 1 | 9 | | -0.099615 | | 5 3 | 3 1 | 10 | | -0.065388 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.610645 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.714551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.055642 Printed all double excitations greater than 0.192104 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.4764569811 12.9650539725 2 0.9339889958 25.4151334134 3 1.3950109200 37.9601781205 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.623656311678047 @@ 8 2 -198.166124296957747 @@ 8 3 -197.705102372815418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0404 % Double Excitation Contribution : 99.9596 % ||T1||/||T2|| : 0.0201 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 | 12 | | 0.010744 | | 3 6 | 1 1 | 10 | | -0.010744 | | 6 3 | 1 1 | 6 | | -0.007728 | | 7 2 | 1 1 | 4 | | 0.007729 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703005 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.004021 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2033 % Double Excitation Contribution : 99.7967 % ||T1||/||T2|| : 0.0451 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 | 12 | | -0.026579 | | 3 6 | 1 1 | 10 | | -0.026579 | | 6 3 | 1 1 | 6 | | -0.016240 | | 7 2 | 1 1 | 4 | | -0.016240 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.687820 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.687820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.009017 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4575 % Double Excitation Contribution : 3.5425 % ||T1||/||T2|| : 5.2181 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 | 12 | | -0.686607 | | 3 6 | 1 1 | 10 | | 0.686599 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.086261 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.086259 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.043437 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.043439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037643 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.4792577717 13.0412673622 2 0.8451422240 22.9974897702 3 1.3520309135 36.7906326522 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.620855521055802 @@ 8 2 -198.254971068756475 @@ 8 3 -197.748082379242646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1607 % Double Excitation Contribution (+/-): 0.0428 % / 99.7965 % ||T1||/||T2|| : 0.0401 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 | 12 | | 0.021382 | | 3 6 | 1 1 | 10 | | 0.021382 | | 6 3 | 1 1 | 6 | | -0.015340 | | 7 2 | 1 1 | 4 | | -0.015340 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702437 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.008018 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6582 % Double Excitation Contribution (+/-): 0.0707 % / 99.2711 % ||T1||/||T2|| : 0.0814 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 | 12 | | 0.046956 | | 3 6 | 1 1 | 10 | | -0.046956 | | 6 3 | 1 1 | 6 | | 0.030112 | | 7 2 | 1 1 | 4 | | -0.030112 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685990 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.016225 Printed all double excitations greater than 0.199341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9144 % Double Excitation Contribution (+/-): 0.2855 % / 0.8001 % ||T1||/||T2|| : 9.5454 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 | 12 | | 0.685122 | | 3 6 | 1 1 | 10 | | 0.685122 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.040320 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.040320 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.028400 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020838 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.1001132927882509 Iter. 1: Coupled cluster CC3 energy : -199.1093818295314861 Iter. 2: Coupled cluster CC3 energy : -199.1088393106346359 Iter. 3: Coupled cluster CC3 energy : -199.1097313908911133 Iter. 4: Coupled cluster CC3 energy : -199.1098213685404801 Iter. 5: Coupled cluster CC3 energy : -199.1097861138094061 Iter. 6: Coupled cluster CC3 energy : -199.1097994534598570 Iter. 7: Coupled cluster CC3 energy : -199.1097973417503226 Iter. 8: Coupled cluster CC3 energy : -199.1097978235392247 Iter. 9: Coupled cluster CC3 energy : -199.1097976577929956 Iter. 10: Coupled cluster CC3 energy : -199.1097975371901043 Iter. 11: Coupled cluster CC3 energy : -199.1097975484658775 Iter. 12: Coupled cluster CC3 energy : -199.1097975545904717 CC3 energy converged to within 0.10D-07 is -199.109797554590 Final 2-norm of the CC vector function: 2.07778131D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6844880677 Total RSTAR energy: -199.1001132928 Total CC3 energy: -199.1097975546 +--------------------------------------------+ ! 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: 2617 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= 0.865945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261386716 8.8746846997 2 0.3373630864 9.1801165613 3 0.7683889451 20.9089268083 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.783658882952807 @@ 1 2 -198.772434468226436 @@ 1 3 -198.341408609472495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0565 % Double Excitation Contribution : 99.9435 % ||T1||/||T2|| : 0.0238 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 | 16 | | -0.006542 | | 3 3 | 1 1 | 18 | | 0.006542 | | 6 6 | 1 1 | 32 | | 0.013789 | | 6 6 | 2 1 | 33 | | 0.006536 | | 7 7 | 1 1 | 34 | | -0.013789 | | 7 7 | 2 1 | 35 | | -0.006536 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.627147 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.627147 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.306763 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.306763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.004755 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2427 % Double Excitation Contribution : 99.7573 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.042420 | | 6 6 | 1 1 | 32 | | 0.013871 | | 7 7 | 1 1 | 34 | | 0.013871 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.611365 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.611365 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.333808 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.333808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.009852 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9123 % Double Excitation Contribution : 75.0877 % ||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 5 | 1 2 | 26 | | 0.488878 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.175187 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.175187 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.595794 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.377778 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.377778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.099824 Printed all double excitations greater than 0.173306 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= 0.768389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328423 8.936853 2 0.339482 9.237769 3 0.771290 20.987878 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= 0.771290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328358 8.935072 2 0.339420 9.236096 3 0.771205 20.985546 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.338592903426019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0569 % Double Excitation Contribution : 99.9431 % ||T1||/||T2|| : 0.0239 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 | 16 | | -0.006578 | | 3 3 | 1 1 | 18 | | 0.006578 | | 6 6 | 1 1 | 32 | | 0.013832 | | 6 6 | 2 1 | 33 | | 0.006529 | | 7 7 | 1 1 | 34 | | -0.013832 | | 7 7 | 2 1 | 35 | | -0.006529 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.626389 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.626389 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.308274 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.308274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.004769 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2428 % Double Excitation Contribution : 99.7572 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.042403 | | 6 6 | 1 1 | 32 | | 0.013911 | | 7 7 | 1 1 | 34 | | 0.013911 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.610845 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.610845 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.334766 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.334766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.009856 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4928 % Double Excitation Contribution : 74.5072 % ||T1||/||T2|| : 0.5849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.494590 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.600767 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.371253 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.371253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.100981 Printed all double excitations greater than 0.172635 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= 0.339420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337397 9.181047 2 0.347860 9.465744 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= 0.347860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337234 9.176605 2 0.347707 9.461591 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= 0.347707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337237 9.176683 2 0.347710 9.461665 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.762087738918666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0581 % Double Excitation Contribution : 99.9419 % ||T1||/||T2|| : 0.0241 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 | 16 | | -0.006722 | | 3 3 | 1 1 | 18 | | 0.006722 | | 6 6 | 1 1 | 32 | | 0.013992 | | 6 6 | 2 1 | 33 | | 0.006507 | | 7 7 | 1 1 | 34 | | -0.013992 | | 7 7 | 2 1 | 35 | | -0.006507 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623661 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623661 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.313647 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.313647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.004822 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2442 % Double Excitation Contribution : 99.7558 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.042427 | | 6 6 | 1 1 | 32 | | 0.014057 | | 7 7 | 1 1 | 34 | | 0.014057 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.608919 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.608919 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.338280 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.338280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.009884 Printed all double excitations greater than 0.199756 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337439 9.182189 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337435 9.182086 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.772362107940268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0582 % Double Excitation Contribution : 99.9418 % ||T1||/||T2|| : 0.0241 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 | 16 | | -0.006725 | | 3 3 | 1 1 | 18 | | 0.006725 | | 6 6 | 1 1 | 32 | | 0.013999 | | 6 6 | 2 1 | 33 | | 0.006508 | | 7 7 | 1 1 | 34 | | -0.013999 | | 7 7 | 2 1 | 35 | | -0.006508 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623641 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623641 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.313681 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.313681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.004824 Printed all double excitations greater than 0.199942 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.448985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8968274210 24.4039155241 2 1.3621074631 37.0648295144 3 1.4427328980 39.2587591996 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.212970133546406 @@ 1 2 -197.747690091463824 @@ 1 3 -197.667064656600616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.1504 % / 1.7012 % ||T1||/||T2|| : 7.2806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982565 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.087556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9730 % Double Excitation Contribution (+/-): 0.1361 % / 0.8909 % ||T1||/||T2|| : 9.8168 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 | 16 | | 0.564512 | | 3 3 | 1 1 | 18 | | 0.564512 | | 6 6 | 1 1 | 32 | | 0.399755 | | 7 7 | 1 1 | 34 | | 0.399755 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.038967 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.038967 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.023887 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035408 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035408 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.022177 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.022177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6813 % Double Excitation Contribution (+/-): 0.1666 % / 1.1521 % ||T1||/||T2|| : 8.6505 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 | 16 | | -0.601975 | | 3 3 | 1 1 | 18 | | 0.601975 | | 6 6 | 1 1 | 32 | | -0.361792 | | 7 7 | 1 1 | 34 | | 0.361792 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.024161 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.043670 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.024161 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.043670 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.044844 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022967 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= 1.442733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896829 24.403968 2 1.362112 37.064951 3 1.442735 39.258827 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.667062177445246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.1504 % / 1.7012 % ||T1||/||T2|| : 7.2806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982564 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.087555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9730 % Double Excitation Contribution (+/-): 0.1361 % / 0.8909 % ||T1||/||T2|| : 9.8168 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 | 16 | | 0.564512 | | 3 3 | 1 1 | 18 | | 0.564512 | | 6 6 | 1 1 | 32 | | 0.399755 | | 7 7 | 1 1 | 34 | | 0.399755 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.038967 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.038967 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.023887 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035408 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035408 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.022177 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.022177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6813 % Double Excitation Contribution (+/-): 0.1666 % / 1.1521 % ||T1||/||T2|| : 8.6505 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 | 16 | | -0.601975 | | 3 3 | 1 1 | 18 | | 0.601975 | | 6 6 | 1 1 | 32 | | -0.361792 | | 7 7 | 1 1 | 34 | | 0.361792 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.024161 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.043670 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.024161 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.043670 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.044844 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022967 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= 1.362112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896968 24.407735 2 1.362231 37.068192 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= 1.362231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896968 24.407734 2 1.362231 37.068190 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.747566592352626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1541 % Double Excitation Contribution (+/-): 0.1502 % / 1.6957 % ||T1||/||T2|| : 7.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982592 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.087363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1348 % / 0.8839 % ||T1||/||T2|| : 9.8570 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 | 16 | | 0.564539 | | 3 3 | 1 1 | 18 | | 0.564539 | | 6 6 | 1 1 | 32 | | 0.399751 | | 7 7 | 1 1 | 34 | | 0.399751 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.038788 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.038788 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.023722 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035229 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.035229 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.022110 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.022110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897662 24.426619 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.897662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897662 24.426614 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.212135987687617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1830 % Double Excitation Contribution (+/-): 0.1496 % / 1.6674 % ||T1||/||T2|| : 7.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982730 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.086271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026959 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.340004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592044829 4.3321743512 2 0.7740602315 21.0632503606 3 1.2099388588 32.9241111584 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.950593071726161 @@ 2 2 -198.335737323104127 @@ 2 3 -197.899858695753238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1495 % Double Excitation Contribution : 9.8505 % ||T1||/||T2|| : 3.0252 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 | 17 | | 0.945716 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.279169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189894 Printed all double excitations greater than 0.062771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9339 % Double Excitation Contribution : 93.0661 % ||T1||/||T2|| : 0.2730 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 | 8 | | -0.072826 | | 5 6 | 1 1 | 17 | | 0.248618 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.195750 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.929009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.052665 Printed all double excitations greater than 0.192942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0803 % Double Excitation Contribution : 98.9197 % ||T1||/||T2|| : 0.1045 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 | 8 | | 0.060719 | | 5 6 | 1 1 | 17 | | -0.051663 | | 5 6 | 2 1 | 18 | | -0.045856 | | 5 6 | 3 1 | 19 | | -0.041046 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.841689 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.479061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.020788 Printed all double excitations greater than 0.198917 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= 1.209939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159479 4.339642 2 0.778134 21.174104 3 1.213367 33.017398 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= 1.213367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159472 4.339466 2 0.778028 21.171219 3 1.213279 33.014993 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.896518838325051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2419 % Double Excitation Contribution : 9.7581 % ||T1||/||T2|| : 3.0410 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 | 17 | | 0.946206 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.277605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189991 Printed all double excitations greater than 0.062476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9301 % Double Excitation Contribution : 93.0699 % ||T1||/||T2|| : 0.2729 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 | 8 | | -0.073087 | | 5 6 | 1 1 | 17 | | 0.248311 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.197021 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.928591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.052650 Printed all double excitations greater than 0.192946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0889 % Double Excitation Contribution : 98.9111 % ||T1||/||T2|| : 0.1049 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 | 8 | | 0.061244 | | 5 6 | 1 1 | 17 | | -0.051991 | | 5 6 | 2 1 | 18 | | -0.045515 | | 5 6 | 3 1 | 19 | | -0.041203 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.840544 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.480526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.020870 Printed all double excitations greater than 0.198908 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= 0.778028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160327 4.362715 2 0.789739 21.489889 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= 0.789739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160304 4.362102 2 0.789459 21.482262 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= 0.789459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160305 4.362115 2 0.789466 21.482451 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.320331998248633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5024 % Double Excitation Contribution : 9.4976 % ||T1||/||T2|| : 3.0869 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 | 17 | | 0.947585 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.273140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190265 Printed all double excitations greater than 0.061637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9063 % Double Excitation Contribution : 93.0937 % ||T1||/||T2|| : 0.2724 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 | 8 | | -0.073828 | | 5 6 | 1 1 | 17 | | 0.247173 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.200332 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.927561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.052560 Printed all double excitations greater than 0.192970 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161375 4.391241 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161374 4.391199 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.948423950658054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7939 % Double Excitation Contribution : 9.2061 % ||T1||/||T2|| : 3.1404 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 | 17 | | 0.949126 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.268065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190572 Printed all double excitations greater than 0.060683 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.265719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1161748909 3.1612795930 2 0.7141710571 19.4335830253 3 1.1247623122 30.6063394227 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.993622663645795 @@ 2 2 -198.395626497530401 @@ 2 3 -197.985035242372163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0301 % Double Excitation Contribution (+/-): 0.1452 % / 1.8247 % ||T1||/||T2|| : 7.0544 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 | 17 | | 0.984922 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.111517 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2517 % Double Excitation Contribution (+/-): 1.4874 % / 84.2609 % ||T1||/||T2|| : 0.4077 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 | 8 | | -0.141686 | | 5 6 | 1 1 | 17 | | 0.341200 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.894225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.075503 Printed all double excitations greater than 0.185201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7976 % Double Excitation Contribution (+/-): 0.5488 % / 96.6536 % ||T1||/||T2|| : 0.1697 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 | 8 | | 0.071963 | | 5 6 | 1 1 | 17 | | -0.094323 | | 5 6 | 2 1 | 18 | | -0.073695 | | 5 6 | 3 1 | 19 | | -0.077578 | | 5 6 | 5 1 | 21 | | -0.036258 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.927254 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.269197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.033452 Printed all double excitations greater than 0.197183 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= 1.124762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116385 3.166992 2 0.718587 19.553749 3 1.129117 30.724827 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= 1.129117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116379 3.166846 2 0.718455 19.550148 3 1.128985 30.721248 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= 1.128985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116380 3.166848 2 0.718459 19.550252 3 1.128989 30.721353 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.980808563560515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0480 % Double Excitation Contribution (+/-): 0.1450 % / 1.8070 % ||T1||/||T2|| : 7.0872 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 | 17 | | 0.985016 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.110811 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2963 % Double Excitation Contribution (+/-): 1.4936 % / 84.2101 % ||T1||/||T2|| : 0.4084 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 | 8 | | -0.142381 | | 5 6 | 1 1 | 17 | | 0.341204 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.893478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.075621 Printed all double excitations greater than 0.185153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8153 % Double Excitation Contribution (+/-): 0.5554 % / 96.6293 % ||T1||/||T2|| : 0.1702 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 | 8 | | 0.073297 | | 5 6 | 1 1 | 17 | | -0.094859 | | 5 6 | 2 1 | 18 | | -0.072508 | | 5 6 | 3 1 | 19 | | -0.077905 | | 5 6 | 5 1 | 21 | | -0.036319 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.925673 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.273202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.033558 Printed all double excitations greater than 0.197165 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= 0.718459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116954 3.182489 2 0.729573 19.852689 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= 0.729573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116942 3.182165 2 0.729301 19.845303 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= 0.729301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116943 3.182168 2 0.729308 19.845477 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.380489658704647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0923 % Double Excitation Contribution (+/-): 0.1447 % / 1.7631 % ||T1||/||T2|| : 7.1707 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 | 17 | | 0.985250 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.109046 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3757 % Double Excitation Contribution (+/-): 1.5088 % / 84.1155 % ||T1||/||T2|| : 0.4097 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 | 8 | | -0.144172 | | 5 6 | 1 1 | 17 | | 0.340704 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.891834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.075831 Printed all double excitations greater than 0.185067 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117700 3.202776 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117700 3.202776 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.992097702302516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1436 % Double Excitation Contribution (+/-): 0.1442 % / 1.7122 % ||T1||/||T2|| : 7.2710 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 | 17 | | 0.985524 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.106966 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198135 Printed all double excitations greater than 0.027250 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.340004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592044829 4.3321743512 2 0.7740602315 21.0632503606 3 1.2099388588 32.9241111584 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.950593071726132 @@ 3 2 -198.335737323104127 @@ 3 3 -197.899858695753238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1495 % Double Excitation Contribution : 9.8505 % ||T1||/||T2|| : 3.0252 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 | 18 | | 0.945716 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.279169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189894 Printed all double excitations greater than 0.062771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9339 % Double Excitation Contribution : 93.0661 % ||T1||/||T2|| : 0.2730 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 | 9 | | -0.072826 | | 5 7 | 1 1 | 18 | | 0.248618 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.195750 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.929009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.052665 Printed all double excitations greater than 0.192942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0803 % Double Excitation Contribution : 98.9197 % ||T1||/||T2|| : 0.1045 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 | 9 | | 0.060719 | | 5 7 | 1 1 | 18 | | -0.051663 | | 5 7 | 2 1 | 19 | | -0.045856 | | 5 7 | 3 1 | 20 | | -0.041046 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.841689 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.479061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.020788 Printed all double excitations greater than 0.198917 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= 1.209939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159479 4.339642 2 0.778134 21.174104 3 1.213367 33.017398 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= 1.213367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159472 4.339466 2 0.778028 21.171219 3 1.213279 33.014993 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.896518838325051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2419 % Double Excitation Contribution : 9.7581 % ||T1||/||T2|| : 3.0410 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 | 18 | | 0.946206 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.277605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189991 Printed all double excitations greater than 0.062476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9301 % Double Excitation Contribution : 93.0699 % ||T1||/||T2|| : 0.2729 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 | 9 | | -0.073087 | | 5 7 | 1 1 | 18 | | 0.248311 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.197021 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.928591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.052650 Printed all double excitations greater than 0.192946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0889 % Double Excitation Contribution : 98.9111 % ||T1||/||T2|| : 0.1049 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 | 9 | | 0.061244 | | 5 7 | 1 1 | 18 | | -0.051991 | | 5 7 | 2 1 | 19 | | -0.045515 | | 5 7 | 3 1 | 20 | | -0.041203 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.840544 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.480526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.020870 Printed all double excitations greater than 0.198908 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= 0.778028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160327 4.362715 2 0.789739 21.489889 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= 0.789739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160304 4.362102 2 0.789459 21.482262 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= 0.789459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160305 4.362115 2 0.789466 21.482451 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.320331998248633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5024 % Double Excitation Contribution : 9.4976 % ||T1||/||T2|| : 3.0869 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 | 18 | | 0.947585 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.273140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190265 Printed all double excitations greater than 0.061637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9063 % Double Excitation Contribution : 93.0937 % ||T1||/||T2|| : 0.2724 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 | 9 | | -0.073828 | | 5 7 | 1 1 | 18 | | 0.247173 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.200332 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.927561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.052560 Printed all double excitations greater than 0.192970 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161375 4.391241 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161374 4.391199 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.948423950658054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7939 % Double Excitation Contribution : 9.2061 % ||T1||/||T2|| : 3.1404 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 | 18 | | 0.949126 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.268065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190572 Printed all double excitations greater than 0.060683 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.265719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1161748909 3.1612795930 2 0.7141710571 19.4335830253 3 1.1247623122 30.6063394227 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.993622663645795 @@ 3 2 -198.395626497530401 @@ 3 3 -197.985035242372163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0301 % Double Excitation Contribution (+/-): 0.1452 % / 1.8247 % ||T1||/||T2|| : 7.0544 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 | 18 | | 0.984922 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.111517 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2517 % Double Excitation Contribution (+/-): 1.4874 % / 84.2609 % ||T1||/||T2|| : 0.4077 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 | 9 | | -0.141686 | | 5 7 | 1 1 | 18 | | 0.341200 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.894225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.075503 Printed all double excitations greater than 0.185201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7976 % Double Excitation Contribution (+/-): 0.5488 % / 96.6536 % ||T1||/||T2|| : 0.1697 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 | 9 | | 0.071963 | | 5 7 | 1 1 | 18 | | -0.094323 | | 5 7 | 2 1 | 19 | | -0.073695 | | 5 7 | 3 1 | 20 | | -0.077578 | | 5 7 | 5 1 | 22 | | -0.036258 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.927254 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.269197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.033452 Printed all double excitations greater than 0.197183 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= 1.124762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116385 3.166992 2 0.718587 19.553749 3 1.129117 30.724827 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= 1.129117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116379 3.166846 2 0.718455 19.550148 3 1.128985 30.721248 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= 1.128985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116380 3.166848 2 0.718459 19.550252 3 1.128989 30.721353 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.980808563560515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0480 % Double Excitation Contribution (+/-): 0.1450 % / 1.8070 % ||T1||/||T2|| : 7.0872 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 | 18 | | 0.985016 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.110811 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2963 % Double Excitation Contribution (+/-): 1.4936 % / 84.2101 % ||T1||/||T2|| : 0.4084 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 | 9 | | -0.142381 | | 5 7 | 1 1 | 18 | | 0.341204 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.893478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.075621 Printed all double excitations greater than 0.185153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8153 % Double Excitation Contribution (+/-): 0.5554 % / 96.6293 % ||T1||/||T2|| : 0.1702 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 | 9 | | 0.073297 | | 5 7 | 1 1 | 18 | | -0.094859 | | 5 7 | 2 1 | 19 | | -0.072508 | | 5 7 | 3 1 | 20 | | -0.077905 | | 5 7 | 5 1 | 22 | | -0.036319 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.925673 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.273202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.033558 Printed all double excitations greater than 0.197165 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= 0.718459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116954 3.182489 2 0.729573 19.852689 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= 0.729573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116942 3.182165 2 0.729301 19.845303 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= 0.729301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116943 3.182168 2 0.729308 19.845477 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.380489658704647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0923 % Double Excitation Contribution (+/-): 0.1447 % / 1.7631 % ||T1||/||T2|| : 7.1707 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 | 18 | | 0.985250 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.109046 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3757 % Double Excitation Contribution (+/-): 1.5088 % / 84.1155 % ||T1||/||T2|| : 0.4097 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 | 9 | | -0.144172 | | 5 7 | 1 1 | 18 | | 0.340704 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.891834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.075831 Printed all double excitations greater than 0.185067 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117700 3.202776 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117700 3.202776 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.992097702302516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1436 % Double Excitation Contribution (+/-): 0.1442 % / 1.7122 % ||T1||/||T2|| : 7.2710 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 | 18 | | 0.985524 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.106966 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198135 Printed all double excitations greater than 0.027250 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.507119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079800619 8.3805637922 2 0.7364691970 20.0403462797 3 1.5013525774 40.8538818191 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.801817492733221 @@ 4 2 -198.373328357543159 @@ 4 3 -197.608444977160076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 6 | | -0.004429 | | 3 2 | 1 1 | 4 | | -0.004429 | | 6 7 | 1 1 | 12 | | 0.009550 | | 6 7 | 2 1 | 13 | | 0.004692 | | 7 6 | 1 1 | 10 | | 0.009550 | | 7 6 | 2 1 | 11 | | 0.004692 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.901913 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.416024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.003298 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.014276 | | 2 3 | 2 1 | 7 | | 0.005606 | | 3 2 | 1 1 | 4 | | 0.014276 | | 3 2 | 2 1 | 5 | | 0.005606 | | 6 7 | 1 1 | 12 | | 0.007159 | | 7 6 | 1 1 | 10 | | 0.007159 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.411526 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.898283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.004841 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1671 % Double Excitation Contribution : 4.8329 % ||T1||/||T2|| : 4.4375 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 | 6 | | -0.632797 | | 3 2 | 1 1 | 4 | | 0.632797 | | 6 7 | 1 1 | 12 | | -0.274586 | | 7 6 | 1 1 | 10 | | 0.274586 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.055144 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.055144 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.118419 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.118419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043968 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= 1.501353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308174 8.385843 2 0.736937 20.053066 3 1.501361 40.854105 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.608436787544377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 6 | | -0.004431 | | 3 2 | 1 1 | 4 | | -0.004431 | | 6 7 | 1 1 | 12 | | 0.009554 | | 6 7 | 2 1 | 13 | | 0.004691 | | 7 6 | 1 1 | 10 | | 0.009554 | | 7 6 | 2 1 | 11 | | 0.004691 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.901796 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.416276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.003299 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0587 % Double Excitation Contribution : 99.9413 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.014297 | | 2 3 | 2 1 | 7 | | 0.005606 | | 3 2 | 1 1 | 4 | | 0.014297 | | 3 2 | 2 1 | 5 | | 0.005606 | | 6 7 | 1 1 | 12 | | 0.007169 | | 7 6 | 1 1 | 10 | | 0.007169 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.411761 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.898151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004848 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1688 % Double Excitation Contribution : 4.8312 % ||T1||/||T2|| : 4.4383 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 | 6 | | -0.632813 | | 3 2 | 1 1 | 4 | | 0.632813 | | 6 7 | 1 1 | 12 | | -0.274566 | | 7 6 | 1 1 | 10 | | 0.274566 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.055142 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.055142 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.118391 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.118391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043960 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= 0.736937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329139 8.956316 2 0.784894 21.358058 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= 0.784894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328044 8.926525 2 0.782516 21.293339 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= 0.782516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328099 8.928020 2 0.782636 21.296602 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= 0.782636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328096 8.927945 2 0.782630 21.296438 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.327167841597202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0287 % Double Excitation Contribution : 99.9713 % ||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 3 | 1 1 | 6 | | -0.004678 | | 3 2 | 1 1 | 4 | | -0.004678 | | 6 7 | 1 1 | 12 | | 0.009833 | | 6 7 | 2 1 | 13 | | 0.004645 | | 7 6 | 1 1 | 10 | | 0.009833 | | 7 6 | 2 1 | 11 | | 0.004645 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.891215 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.438227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.003391 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0756 % Double Excitation Contribution : 99.9244 % ||T1||/||T2|| : 0.0275 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 | 6 | | 0.016181 | | 2 3 | 2 1 | 7 | | 0.005673 | | 3 2 | 1 1 | 4 | | 0.016181 | | 3 2 | 2 1 | 5 | | 0.005673 | | 6 7 | 1 1 | 12 | | 0.008756 | | 7 6 | 1 1 | 10 | | 0.008756 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.431698 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.885989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.005499 Printed all double excitations greater than 0.199924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337613 9.186918 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337432 9.181986 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337435 9.182080 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 -198.772362296583339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0294 % Double Excitation Contribution : 99.9706 % ||T1||/||T2|| : 0.0172 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 | 6 | | -0.004786 | | 3 2 | 1 1 | 4 | | -0.004786 | | 6 7 | 1 1 | 12 | | 0.009958 | | 6 7 | 2 1 | 13 | | 0.004628 | | 7 6 | 1 1 | 10 | | 0.009958 | | 7 6 | 2 1 | 11 | | 0.004628 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.887131 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.446349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.003432 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.448985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2892964509 7.8721568765 2 0.6610669221 17.9885460057 3 1.4427328980 39.2587591994 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.820501103672797 @@ 4 2 -198.448730632493522 @@ 4 3 -197.667064656605874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution (+/-): 0.0467 % / 99.8479 % ||T1||/||T2|| : 0.0325 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 | 6 | | 0.006914 | | 3 2 | 1 1 | 4 | | -0.006914 | | 6 7 | 1 1 | 12 | | -0.019416 | | 6 7 | 2 1 | 13 | | -0.009735 | | 7 6 | 1 1 | 10 | | 0.019416 | | 7 6 | 2 1 | 11 | | 0.009735 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.934748 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.333031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.006493 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2030 % Double Excitation Contribution (+/-): 0.0658 % / 99.7311 % ||T1||/||T2|| : 0.0451 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 | 6 | | -0.027438 | | 2 3 | 2 1 | 7 | | -0.011213 | | 3 2 | 1 1 | 4 | | 0.027438 | | 3 2 | 2 1 | 5 | | 0.011213 | | 6 7 | 1 1 | 12 | | -0.010950 | | 7 6 | 1 1 | 10 | | 0.010950 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.328054 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.931539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009012 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6813 % Double Excitation Contribution (+/-): 0.1666 % / 1.1521 % ||T1||/||T2|| : 8.6505 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 | 6 | | 0.601975 | | 3 2 | 1 1 | 4 | | 0.601975 | | 6 7 | 1 1 | 12 | | 0.361792 | | 7 6 | 1 1 | 10 | | 0.361792 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.024161 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.043670 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.024161 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.043670 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.044844 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022967 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= 1.442733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289537 7.878693 2 0.661544 18.001532 3 1.442735 39.258827 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.667062177450532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1055 % Double Excitation Contribution (+/-): 0.0467 % / 99.8478 % ||T1||/||T2|| : 0.0325 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 | 6 | | 0.006922 | | 3 2 | 1 1 | 4 | | -0.006922 | | 6 7 | 1 1 | 12 | | -0.019422 | | 6 7 | 2 1 | 13 | | -0.009735 | | 7 6 | 1 1 | 10 | | 0.019422 | | 7 6 | 2 1 | 11 | | 0.009735 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.934600 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.333439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.006495 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2035 % Double Excitation Contribution (+/-): 0.0658 % / 99.7307 % ||T1||/||T2|| : 0.0452 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 | 6 | | -0.027467 | | 2 3 | 2 1 | 7 | | -0.011214 | | 3 2 | 1 1 | 4 | | 0.027467 | | 3 2 | 2 1 | 5 | | 0.011214 | | 6 7 | 1 1 | 12 | | -0.010973 | | 7 6 | 1 1 | 10 | | 0.010973 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.328445 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.931376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009021 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6813 % Double Excitation Contribution (+/-): 0.1666 % / 1.1521 % ||T1||/||T2|| : 8.6505 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 | 6 | | 0.601975 | | 3 2 | 1 1 | 4 | | 0.601975 | | 6 7 | 1 1 | 12 | | 0.361792 | | 7 6 | 1 1 | 10 | | 0.361792 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.024161 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.043670 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.024161 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.043670 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.044844 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022967 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= 0.661544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313328 8.526088 2 0.708061 19.267313 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= 0.708061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312176 8.494746 2 0.705860 19.207430 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= 0.705860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312231 8.496245 2 0.705965 19.210295 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= 0.705965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312229 8.496173 2 0.705960 19.210158 Converged root to diff. 0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.403837203818625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1123 % Double Excitation Contribution (+/-): 0.0461 % / 99.8416 % ||T1||/||T2|| : 0.0335 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 | 6 | | 0.007432 | | 3 2 | 1 1 | 4 | | -0.007432 | | 6 7 | 1 1 | 12 | | -0.020100 | | 6 7 | 2 1 | 13 | | -0.009628 | | 7 6 | 1 1 | 10 | | 0.020100 | | 7 6 | 2 1 | 11 | | 0.009628 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.921663 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.367158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.006702 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2603 % Double Excitation Contribution (+/-): 0.0662 % / 99.6735 % ||T1||/||T2|| : 0.0511 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 | 6 | | -0.030869 | | 2 3 | 2 1 | 7 | | -0.011333 | | 3 2 | 1 1 | 4 | | 0.030869 | | 3 2 | 2 1 | 5 | | 0.011333 | | 6 7 | 1 1 | 12 | | -0.014142 | | 7 6 | 1 1 | 10 | | 0.014142 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.360083 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.916769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010204 Printed all double excitations greater than 0.199740 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321231 8.741143 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321042 8.735993 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321046 8.736101 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.788751737604855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1148 % Double Excitation Contribution (+/-): 0.0458 % / 99.8393 % ||T1||/||T2|| : 0.0339 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 | 6 | | 0.007615 | | 3 2 | 1 1 | 4 | | -0.007615 | | 6 7 | 1 1 | 12 | | -0.020344 | | 6 7 | 2 1 | 13 | | -0.009592 | | 7 6 | 1 1 | 10 | | 0.020344 | | 7 6 | 2 1 | 11 | | 0.009592 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.917245 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.377899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.006777 Printed all double excitations greater than 0.199885 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 0.960909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5688889540 15.4802558999 2 0.7224398251 19.6585876491 3 0.7817958159 21.2737463191 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.540908600597163 @@ 5 2 -198.387357729498746 @@ 5 3 -198.328001738731217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5051 % Double Excitation Contribution : 6.4949 % ||T1||/||T2|| : 3.7943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.941636 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.144247 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.061853 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.107869 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.107869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193396 Printed all double excitations greater than 0.050970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0711 % Double Excitation Contribution : 99.9289 % ||T1||/||T2|| : 0.0267 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 | 33 | | 0.014402 | | 3 7 | 1 1 | 35 | | -0.014402 | | 6 2 | 1 1 | 19 | | 0.010436 | | 7 3 | 1 1 | 21 | | -0.010436 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696618 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.005333 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5646 % Double Excitation Contribution : 95.4354 % ||T1||/||T2|| : 0.2187 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 | | -0.176165 | | 5 1 | 1 3 | 13 | | -0.117783 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.668446 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.042730 Printed all double excitations greater than 0.195382 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= 0.781796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570507 15.524286 2 0.732678 19.937182 3 0.790746 21.517302 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= 0.790746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570432 15.522239 2 0.732193 19.923972 3 0.790322 21.505757 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= 0.790322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570435 15.522334 2 0.732216 19.924602 3 0.790342 21.506308 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.319455254315898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6063 % Double Excitation Contribution : 6.3937 % ||T1||/||T2|| : 3.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.941876 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.144720 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.062331 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.104981 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.104981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193501 Printed all double excitations greater than 0.050571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0750 % Double Excitation Contribution : 99.9250 % ||T1||/||T2|| : 0.0274 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 | 33 | | 0.014874 | | 3 7 | 1 1 | 35 | | -0.014874 | | 6 2 | 1 1 | 19 | | 0.010679 | | 7 3 | 1 1 | 21 | | -0.010679 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696240 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.005476 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5332 % Double Excitation Contribution : 95.4668 % ||T1||/||T2|| : 0.2179 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 | | -0.179021 | | 5 1 | 1 3 | 13 | | -0.111869 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.668263 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.042583 Printed all double excitations greater than 0.195414 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= 0.732216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570923 15.535607 2 0.735322 20.009141 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= 0.735322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570898 15.534934 2 0.735159 20.004695 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= 0.735159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570900 15.534970 2 0.735168 20.004930 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.374629885193912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6364 % Double Excitation Contribution : 6.3636 % ||T1||/||T2|| : 3.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.941940 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.144855 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.062475 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.104108 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.104108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193532 Printed all double excitations greater than 0.050452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0761 % Double Excitation Contribution : 99.9239 % ||T1||/||T2|| : 0.0276 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 | 33 | | 0.015014 | | 3 7 | 1 1 | 35 | | -0.015014 | | 6 2 | 1 1 | 19 | | 0.010746 | | 7 3 | 1 1 | 21 | | -0.010746 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696126 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.005517 Printed all double excitations greater than 0.199924 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572185 15.569936 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572175 15.569685 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.537622158587709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7118 % Double Excitation Contribution : 6.2882 % ||T1||/||T2|| : 3.8604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.942098 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.145185 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.062848 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.101894 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.101894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193610 Printed all double excitations greater than 0.050152 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 1.109453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421407191 6.5889841406 2 0.3704491301 10.0804336099 3 1.1027405299 30.0070962423 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.867656835479181 @@ 5 2 -198.739348424471757 @@ 5 3 -198.007057024717454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5175 % Double Excitation Contribution (+/-): 0.0930 % / 0.3895 % ||T1||/||T2|| : 14.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.991392 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004143 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012472 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012605 | | 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006869 | | 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006869 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002970 | | 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005179 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010053 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003499 | | 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003942 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003499 | | 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003942 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013747 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005787 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007595 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007595 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003577 | | 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004770 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002815 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003694 | | 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002828 | | 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002828 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013723 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003312 | | 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007510 | | 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003082 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003715 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005607 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006831 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008148 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003312 | | 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003695 | | 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003525 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003715 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005607 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006831 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008148 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003668 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006719 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003668 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006719 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002815 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003916 | | 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003751 | | 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003525 | | 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004454 | | 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002864 | | 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004761 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011741 | | 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003005 | | 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003113 | | 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010089 | | 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003134 | | 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003134 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005840 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007674 | | 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003194 | | 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005420 | | 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005420 | | 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003736 | | 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003945 | | 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005045 | | 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004766 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005840 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007674 | | 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003194 | | 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005142 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002845 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003445 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007674 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009818 | | 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002862 | | 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003762 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007138 | | 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007356 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002845 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003445 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007674 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009818 | | 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002862 | | 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003762 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007138 | | 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007356 | | 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 | | 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 | | 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007425 | | 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003069 | | 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003069 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003662 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003493 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008094 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006090 | | 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 | | 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003628 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.013313 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003335 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005206 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003502 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003627 | | 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 | | 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 | | 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003069 | | 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007425 | | 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003069 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003662 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003493 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008094 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006090 | | 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 | | 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003628 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.013313 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003335 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005206 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003502 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6753 % Double Excitation Contribution (+/-): 0.0454 % / 99.2793 % ||T1||/||T2|| : 0.0825 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 | 33 | | 0.017647 | | 3 7 | 1 1 | 35 | | 0.017647 | | 5 1 | 1 2 | 7 | | 0.016971 | | 5 1 | 1 3 | 13 | | 0.072157 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700364 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.016435 Printed all double excitations greater than 0.199324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0593 % Double Excitation Contribution (+/-): 0.1137 % / 3.8270 % ||T1||/||T2|| : 4.9372 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 | | -0.963748 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.169359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039703 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= 1.102741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242150 6.589226 2 0.370593 10.084360 3 1.102741 30.007115 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.007056341767196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5175 % Double Excitation Contribution (+/-): 0.0930 % / 0.3894 % ||T1||/||T2|| : 14.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.991393 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004143 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012472 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012605 | | 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006870 | | 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006870 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002970 | | 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005179 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010053 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003499 | | 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003942 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003499 | | 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003942 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013747 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005787 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007595 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007595 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003577 | | 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004770 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002815 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003694 | | 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002828 | | 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002828 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013723 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003312 | | 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007510 | | 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003082 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003715 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005608 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006831 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008148 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003312 | | 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003695 | | 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003525 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003715 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005608 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006831 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008148 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003668 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006718 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003668 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006718 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002815 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003916 | | 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003751 | | 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003525 | | 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004454 | | 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002864 | | 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004761 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011741 | | 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003005 | | 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003113 | | 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010089 | | 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003134 | | 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003134 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005840 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007674 | | 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003194 | | 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005420 | | 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005420 | | 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003736 | | 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003945 | | 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005045 | | 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004766 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005840 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007674 | | 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003194 | | 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005142 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002845 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003445 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007674 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009818 | | 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002862 | | 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003762 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007139 | | 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007356 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002845 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003445 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007674 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009818 | | 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002862 | | 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003762 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007139 | | 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007356 | | 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 | | 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 | | 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007425 | | 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003069 | | 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003069 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003662 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003493 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008094 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006090 | | 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 | | 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003628 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.013298 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003334 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005206 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003502 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003628 | | 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 | | 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 | | 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003069 | | 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007425 | | 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003069 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003662 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003493 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008094 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006090 | | 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 | | 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003628 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.013298 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003334 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005206 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003502 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6743 % Double Excitation Contribution (+/-): 0.0454 % / 99.2804 % ||T1||/||T2|| : 0.0824 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 | 33 | | 0.017649 | | 3 7 | 1 1 | 35 | | 0.017649 | | 5 1 | 1 2 | 7 | | 0.016981 | | 5 1 | 1 3 | 13 | | 0.072082 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700368 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.016423 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0593 % Double Excitation Contribution (+/-): 0.1137 % / 3.8270 % ||T1||/||T2|| : 4.9372 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 | | -0.963748 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.169358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039703 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= 0.370593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243069 6.614254 2 0.384331 10.458167 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= 0.384331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243056 6.613895 2 0.384105 10.452037 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= 0.384105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243056 6.613901 2 0.384109 10.452138 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.725688551307485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5261 % Double Excitation Contribution (+/-): 0.0927 % / 0.3811 % ||T1||/||T2|| : 14.4922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.991427 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004137 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012397 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012580 | | 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006876 | | 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006876 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002962 | | 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005197 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010035 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003439 | | 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003943 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003439 | | 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003943 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013571 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005734 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007584 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007584 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003573 | | 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004753 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002811 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003695 | | 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002827 | | 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002827 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013677 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003308 | | 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007458 | | 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003068 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003705 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005602 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006810 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008127 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003308 | | 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003679 | | 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003510 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003705 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005602 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006810 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008127 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003676 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006701 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003676 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006701 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002839 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003880 | | 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003749 | | 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003510 | | 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004451 | | 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002877 | | 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004750 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011668 | | 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003019 | | 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003115 | | 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010073 | | 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003133 | | 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003133 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005848 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007707 | | 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003195 | | 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005438 | | 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005438 | | 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003737 | | 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003935 | | 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005061 | | 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004776 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005848 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007707 | | 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003195 | | 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005149 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002840 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003449 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007665 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009838 | | 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002873 | | 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003760 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007108 | | 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007333 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002840 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003449 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007665 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009838 | | 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002873 | | 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003760 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007108 | | 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007333 | | 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 | | 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 | | 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007388 | | 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003068 | | 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003068 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003649 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003484 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008045 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006083 | | 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 | | 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003619 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012034 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003188 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005161 | | 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | 0.002759 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003506 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003629 | | 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002759 | | 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 | | 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 | | 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003068 | | 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007388 | | 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003068 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003649 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003484 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008045 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006083 | | 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 | | 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003619 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012034 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003188 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005161 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003506 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003629 | | 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002759 | | 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | -0.002759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.002754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5960 % Double Excitation Contribution (+/-): 0.0448 % / 99.3592 % ||T1||/||T2|| : 0.0774 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 | 33 | | 0.018289 | | 3 7 | 1 1 | 35 | | 0.018289 | | 5 1 | 1 2 | 7 | | 0.017813 | | 5 1 | 1 3 | 13 | | 0.065842 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700664 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.015441 Printed all double excitations greater than 0.199403 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243204 6.617921 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243204 6.617917 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.866593560714762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5266 % Double Excitation Contribution (+/-): 0.0927 % / 0.3807 % ||T1||/||T2|| : 14.4996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.991429 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004135 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.012388 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012577 | | 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006874 | | 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006874 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.002961 | | 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005198 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.010032 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003433 | | 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003942 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003433 | | 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003942 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013537 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005727 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007582 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007582 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003568 | | 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004751 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002810 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003695 | | 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002826 | | 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002826 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013672 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003307 | | 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.007452 | | 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003066 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003703 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005602 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006807 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.008124 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003307 | | 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003676 | | 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003507 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003703 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005602 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006807 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.008124 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003676 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006702 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003676 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006702 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.002839 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003875 | | 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003747 | | 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003507 | | 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004451 | | 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002880 | | 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003359 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004749 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.011658 | | 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003019 | | 3 1 7 1 | 2 3 1 3 | 36 13 | (-) 468 | -0.003114 | | 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | 0.010071 | | 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | -0.003133 | | 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | -0.003133 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.005849 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007710 | | 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003195 | | 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005437 | | 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005437 | | 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003737 | | 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.003933 | | 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005063 | | 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.004776 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.005849 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007710 | | 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003195 | | 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.005151 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (+) 1131 | -0.002840 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003450 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007664 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.009839 | | 5 6 1 6 | 5 1 3 1 | 17 32 | (-) 1133 | -0.002873 | | 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003759 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.007102 | | 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007331 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (+) 1201 | -0.002840 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003450 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007664 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.009839 | | 5 7 1 7 | 3 1 3 1 | 15 34 | (-) 1203 | -0.002873 | | 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003759 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.007102 | | 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007331 | | 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | -0.002996 | | 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002996 | | 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007380 | | 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003068 | | 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003068 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003649 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003483 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.008035 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.006082 | | 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | 0.003187 | | 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003620 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012009 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003182 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.005155 | | 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | 0.002759 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003505 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003627 | | 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002759 | | 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002996 | | 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | 0.002996 | | 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003068 | | 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007380 | | 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003068 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003649 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003483 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.008035 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.006082 | | 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | 0.003187 | | 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003620 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012009 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003182 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.005155 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003505 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003627 | | 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002759 | | 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | -0.002759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.002752 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.333147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551086629 6.9418598407 2 0.6800597185 18.5053662853 3 1.2135424856 33.0221708321 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.854688891717700 @@ 6 2 -198.429737836108558 @@ 6 3 -197.896255068943105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0983 % Double Excitation Contribution : 21.9017 % ||T1||/||T2|| : 1.8883 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 | 7 | | 0.880472 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.442304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.176746 Printed all double excitations greater than 0.093598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9142 % Double Excitation Contribution : 82.0858 % ||T1||/||T2|| : 0.4672 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 | 7 | | -0.412511 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.879816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.084650 Printed all double excitations greater than 0.181202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2240 % Double Excitation Contribution : 98.7760 % ||T1||/||T2|| : 0.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.088399 | | 5 2 | 1 1 | 7 | | -0.049420 | | 5 2 | 2 1 | 8 | | -0.023140 | | 5 2 | 3 1 | 9 | | -0.029108 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.660928 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.725478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022127 Printed all double excitations greater than 0.198772 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= 1.213542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255634 6.956165 2 0.683628 18.602473 3 1.216303 33.097301 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= 1.216303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255623 6.955850 2 0.683547 18.600264 3 1.216241 33.095606 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.893556370088731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3964 % Double Excitation Contribution : 21.6036 % ||T1||/||T2|| : 1.9050 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 | 7 | | 0.882161 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.438979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.177084 Printed all double excitations greater than 0.092959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8032 % Double Excitation Contribution : 82.1968 % ||T1||/||T2|| : 0.4654 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 | 7 | | -0.411054 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.880172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.084388 Printed all double excitations greater than 0.181325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2373 % Double Excitation Contribution : 98.7627 % ||T1||/||T2|| : 0.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.089008 | | 5 2 | 1 1 | 7 | | -0.049672 | | 5 2 | 2 1 | 8 | | -0.022960 | | 5 2 | 3 1 | 9 | | -0.029184 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.661482 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.724816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022247 Printed all double excitations greater than 0.198759 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= 0.683547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257697 7.012304 2 0.696936 18.964600 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= 0.696936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257649 7.010982 2 0.696643 18.956608 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= 0.696643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257650 7.011010 2 0.696649 18.956787 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 -198.413148414034254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4681 % Double Excitation Contribution : 20.5319 % ||T1||/||T2|| : 1.9674 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 | 7 | | 0.888203 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.426816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.178290 Printed all double excitations greater than 0.090624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3643 % Double Excitation Contribution : 82.6357 % ||T1||/||T2|| : 0.4584 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 | 7 | | -0.405276 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.881716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.083341 Printed all double excitations greater than 0.181808 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259091 7.050232 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259087 7.050116 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.850710535694958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1470 % Double Excitation Contribution : 19.8530 % ||T1||/||T2|| : 2.0092 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 | 7 | | 0.892008 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.418936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.179050 Printed all double excitations greater than 0.089113 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.356271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385991528 6.4926132187 2 0.5907659558 16.0755594014 3 1.2313123336 33.5057129921 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.871198401801706 @@ 6 2 -198.519031598790917 @@ 6 3 -197.878485220987045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5573 % Double Excitation Contribution (+/-): 0.1106 % / 4.3321 % ||T1||/||T2|| : 4.6378 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 | 7 | | 0.972841 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.194450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1734 % Double Excitation Contribution (+/-): 1.0643 % / 64.7623 % ||T1||/||T2|| : 0.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.143925 | | 5 2 | 1 1 | 7 | | -0.560714 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.784420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.116916 Printed all double excitations greater than 0.162267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0713 % Double Excitation Contribution (+/-): 0.6832 % / 95.2455 % ||T1||/||T2|| : 0.2060 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 | 18 | | -0.044391 | | 1 6 | 2 1 | 19 | | 0.160464 | | 5 2 | 1 1 | 7 | | -0.050575 | | 5 2 | 2 1 | 8 | | -0.065637 | | 5 2 | 3 1 | 9 | | -0.061510 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.576643 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.770775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.040355 Printed all double excitations greater than 0.195886 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= 1.231312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238953 6.502248 2 0.594958 16.189628 3 1.234346 33.588260 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= 1.234346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238949 6.502137 2 0.594862 16.187024 3 1.234278 33.586410 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.875519661534526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6442 % Double Excitation Contribution (+/-): 0.1107 % / 4.2451 % ||T1||/||T2|| : 4.6859 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 | 7 | | 0.973291 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.192243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0204 % Double Excitation Contribution (+/-): 1.0705 % / 64.9091 % ||T1||/||T2|| : 0.7181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.144746 | | 5 2 | 1 1 | 7 | | -0.559008 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.785060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.116654 Printed all double excitations greater than 0.162456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1295 % Double Excitation Contribution (+/-): 0.6877 % / 95.1828 % ||T1||/||T2|| : 0.2075 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 | 18 | | -0.044495 | | 1 6 | 2 1 | 19 | | 0.162335 | | 5 2 | 1 1 | 7 | | -0.050768 | | 5 2 | 2 1 | 8 | | -0.065132 | | 5 2 | 3 1 | 9 | | -0.061513 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.579233 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.768301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.040643 Printed all double excitations greater than 0.195827 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= 0.594862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240557 6.545895 2 0.612340 16.662631 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= 0.612340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240519 6.544853 2 0.611934 16.651583 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= 0.611934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240519 6.544866 2 0.611944 16.651835 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 -198.497853875329866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9771 % Double Excitation Contribution (+/-): 0.1116 % / 3.9113 % ||T1||/||T2|| : 4.8845 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 | 7 | | 0.975010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.183533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3073 % Double Excitation Contribution (+/-): 1.0940 % / 65.5986 % ||T1||/||T2|| : 0.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.148124 | | 5 2 | 1 1 | 7 | | -0.551174 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.788277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.115425 Printed all double excitations greater than 0.163331 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241322 6.566700 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241322 6.566711 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.868475376540999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1187 % Double Excitation Contribution (+/-): 0.1119 % / 3.7694 % ||T1||/||T2|| : 4.9764 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 | 7 | | 0.975740 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.179706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.333147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551086629 6.9418598407 2 0.6800597185 18.5053662853 3 1.2135424856 33.0221708321 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.854688891717700 @@ 7 2 -198.429737836108558 @@ 7 3 -197.896255068943105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0983 % Double Excitation Contribution : 21.9017 % ||T1||/||T2|| : 1.8883 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 | 8 | | 0.880472 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.442304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.176746 Printed all double excitations greater than 0.093598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9142 % Double Excitation Contribution : 82.0858 % ||T1||/||T2|| : 0.4672 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 | 8 | | -0.412511 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.879816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.084650 Printed all double excitations greater than 0.181202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2240 % Double Excitation Contribution : 98.7760 % ||T1||/||T2|| : 0.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.088399 | | 5 3 | 1 1 | 8 | | -0.049420 | | 5 3 | 2 1 | 9 | | -0.023140 | | 5 3 | 3 1 | 10 | | -0.029108 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.660928 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.725478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022127 Printed all double excitations greater than 0.198772 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= 1.213542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255634 6.956165 2 0.683628 18.602473 3 1.216303 33.097301 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= 1.216303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255623 6.955850 2 0.683547 18.600264 3 1.216241 33.095606 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.893556370088731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3964 % Double Excitation Contribution : 21.6036 % ||T1||/||T2|| : 1.9050 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 | 8 | | 0.882161 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.438979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.177084 Printed all double excitations greater than 0.092959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8032 % Double Excitation Contribution : 82.1968 % ||T1||/||T2|| : 0.4654 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 | 8 | | -0.411054 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.880172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.084388 Printed all double excitations greater than 0.181325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2373 % Double Excitation Contribution : 98.7627 % ||T1||/||T2|| : 0.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.089008 | | 5 3 | 1 1 | 8 | | -0.049672 | | 5 3 | 2 1 | 9 | | -0.022960 | | 5 3 | 3 1 | 10 | | -0.029184 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.661482 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.724816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022247 Printed all double excitations greater than 0.198759 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= 0.683547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257697 7.012304 2 0.696936 18.964600 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= 0.696936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257649 7.010982 2 0.696643 18.956608 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= 0.696643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257650 7.011010 2 0.696649 18.956787 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 -198.413148414034254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4681 % Double Excitation Contribution : 20.5319 % ||T1||/||T2|| : 1.9674 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 | 8 | | 0.888203 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.426816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.178290 Printed all double excitations greater than 0.090624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3643 % Double Excitation Contribution : 82.6357 % ||T1||/||T2|| : 0.4584 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 | 8 | | -0.405276 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.881716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.083341 Printed all double excitations greater than 0.181808 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259091 7.050232 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259087 7.050116 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.850710535694958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1470 % Double Excitation Contribution : 19.8530 % ||T1||/||T2|| : 2.0092 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 | 8 | | 0.892008 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.418936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.179050 Printed all double excitations greater than 0.089113 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.356271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385991528 6.4926132187 2 0.5907659558 16.0755594014 3 1.2313123336 33.5057129921 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.871198401801706 @@ 7 2 -198.519031598790917 @@ 7 3 -197.878485220987045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5573 % Double Excitation Contribution (+/-): 0.1106 % / 4.3321 % ||T1||/||T2|| : 4.6378 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 | 8 | | 0.972841 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.194450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1734 % Double Excitation Contribution (+/-): 1.0643 % / 64.7623 % ||T1||/||T2|| : 0.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.143925 | | 5 3 | 1 1 | 8 | | -0.560714 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.784420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.116916 Printed all double excitations greater than 0.162267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0713 % Double Excitation Contribution (+/-): 0.6832 % / 95.2455 % ||T1||/||T2|| : 0.2060 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 | 19 | | -0.044391 | | 1 7 | 2 1 | 20 | | 0.160464 | | 5 3 | 1 1 | 8 | | -0.050575 | | 5 3 | 2 1 | 9 | | -0.065637 | | 5 3 | 3 1 | 10 | | -0.061510 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.576643 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.770775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.040355 Printed all double excitations greater than 0.195886 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= 1.231312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238953 6.502248 2 0.594958 16.189628 3 1.234346 33.588260 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= 1.234346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238949 6.502137 2 0.594862 16.187024 3 1.234278 33.586410 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.875519661534526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6442 % Double Excitation Contribution (+/-): 0.1107 % / 4.2451 % ||T1||/||T2|| : 4.6859 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 | 8 | | 0.973291 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.192243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0204 % Double Excitation Contribution (+/-): 1.0705 % / 64.9091 % ||T1||/||T2|| : 0.7181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.144746 | | 5 3 | 1 1 | 8 | | -0.559008 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.785060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.116654 Printed all double excitations greater than 0.162456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1295 % Double Excitation Contribution (+/-): 0.6877 % / 95.1828 % ||T1||/||T2|| : 0.2075 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 | 19 | | -0.044495 | | 1 7 | 2 1 | 20 | | 0.162335 | | 5 3 | 1 1 | 8 | | -0.050768 | | 5 3 | 2 1 | 9 | | -0.065132 | | 5 3 | 3 1 | 10 | | -0.061513 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.579233 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.768301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.040643 Printed all double excitations greater than 0.195827 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= 0.594862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240557 6.545895 2 0.612340 16.662631 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= 0.612340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240519 6.544853 2 0.611934 16.651583 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= 0.611934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240519 6.544866 2 0.611944 16.651835 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 -198.497853875329895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9771 % Double Excitation Contribution (+/-): 0.1116 % / 3.9113 % ||T1||/||T2|| : 4.8845 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 | 8 | | 0.975010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.183533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3073 % Double Excitation Contribution (+/-): 1.0940 % / 65.5986 % ||T1||/||T2|| : 0.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.148124 | | 5 3 | 1 1 | 8 | | -0.551174 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.788277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.115425 Printed all double excitations greater than 0.163331 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241322 6.566700 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241322 6.566711 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.868475376540999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1187 % Double Excitation Contribution (+/-): 0.1119 % / 3.7694 % ||T1||/||T2|| : 4.9764 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 | 8 | | 0.975740 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.179706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.395011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3579805155 9.7411453468 2 0.6919870896 18.8299265622 3 1.3920670774 37.8800720882 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.751817039096153 @@ 8 2 -198.417810465036638 @@ 8 3 -197.717730477226439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 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 | 12 | | 0.008776 | | 2 7 | 2 1 | 13 | | 0.003569 | | 3 6 | 1 1 | 10 | | -0.008776 | | 3 6 | 2 1 | 11 | | -0.003569 | | 6 3 | 1 1 | 6 | | -0.006781 | | 6 3 | 2 1 | 7 | | -0.003501 | | 7 2 | 1 1 | 4 | | 0.006781 | | 7 2 | 2 1 | 5 | | 0.003501 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702860 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.003441 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution : 99.9399 % ||T1||/||T2|| : 0.0245 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 | 12 | | -0.012940 | | 3 6 | 1 1 | 10 | | -0.012940 | | 6 3 | 1 1 | 6 | | -0.009733 | | 7 2 | 1 1 | 4 | | -0.009733 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697748 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.004904 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3431 % Double Excitation Contribution : 4.6569 % ||T1||/||T2|| : 4.5248 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 | 12 | | -0.681729 | | 3 6 | 1 1 | 10 | | 0.681723 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.104647 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.104648 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054326 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043160 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= 1.392067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358053 9.743127 2 0.692227 18.836461 3 1.392063 37.879960 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.717734600818432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 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 | 12 | | 0.008778 | | 2 7 | 2 1 | 13 | | 0.003569 | | 3 6 | 1 1 | 10 | | -0.008778 | | 3 6 | 2 1 | 11 | | -0.003569 | | 6 3 | 1 1 | 6 | | -0.006781 | | 6 3 | 2 1 | 7 | | -0.003501 | | 7 2 | 1 1 | 4 | | 0.006781 | | 7 2 | 2 1 | 5 | | 0.003501 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702859 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.003441 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution : 99.9399 % ||T1||/||T2|| : 0.0245 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 | 12 | | -0.012940 | | 3 6 | 1 1 | 10 | | -0.012940 | | 6 3 | 1 1 | 6 | | -0.009739 | | 7 2 | 1 1 | 4 | | -0.009739 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697741 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.004904 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3431 % Double Excitation Contribution : 4.6569 % ||T1||/||T2|| : 4.5248 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 | 12 | | -0.681729 | | 3 6 | 1 1 | 10 | | 0.681723 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.104647 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.104648 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054326 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043160 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= 0.692227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373050 10.151217 2 0.737401 20.065689 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= 0.737401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372202 10.128130 2 0.735050 20.001718 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= 0.735050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372246 10.129341 2 0.735174 20.005102 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= 0.735174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372244 10.129277 2 0.735167 20.004923 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.374630149159714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 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 | 12 | | 0.009101 | | 2 7 | 2 1 | 13 | | 0.003573 | | 3 6 | 1 1 | 10 | | -0.009101 | | 3 6 | 2 1 | 11 | | -0.003573 | | 6 3 | 1 1 | 6 | | -0.006901 | | 7 2 | 1 1 | 4 | | 0.006901 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702875 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.003527 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0761 % Double Excitation Contribution : 99.9239 % ||T1||/||T2|| : 0.0276 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 | 12 | | -0.015019 | | 3 6 | 1 1 | 10 | | -0.015019 | | 6 3 | 1 1 | 6 | | -0.010744 | | 7 2 | 1 1 | 4 | | -0.010744 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696131 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.005518 Printed all double excitations greater than 0.199924 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378677 10.304333 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378570 10.301419 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378572 10.301468 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 -198.731225565879043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0317 % Double Excitation Contribution : 99.9683 % ||T1||/||T2|| : 0.0178 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 | 12 | | 0.009219 | | 2 7 | 2 1 | 13 | | 0.003577 | | 3 6 | 1 1 | 10 | | -0.009219 | | 3 6 | 2 1 | 11 | | -0.003577 | | 6 3 | 1 1 | 6 | | -0.006956 | | 7 2 | 1 1 | 4 | | 0.006956 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702880 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.003561 Printed all double excitations greater than 0.199968 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.352031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3623418747 9.8598239681 2 0.5993246511 16.3084533467 3 1.3487259762 36.7007007316 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.747455679879891 @@ 8 2 -198.510472903523777 @@ 8 3 -197.761071578418580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1190 % Double Excitation Contribution (+/-): 0.0456 % / 99.8354 % ||T1||/||T2|| : 0.0345 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 | 12 | | 0.017591 | | 2 7 | 2 1 | 13 | | 0.007279 | | 3 6 | 1 1 | 10 | | 0.017591 | | 3 6 | 2 1 | 11 | | 0.007279 | | 6 3 | 1 1 | 6 | | -0.013520 | | 6 3 | 2 1 | 7 | | -0.007044 | | 7 2 | 1 1 | 4 | | -0.013520 | | 7 2 | 2 1 | 5 | | -0.007044 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702390 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.006899 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1972 % Double Excitation Contribution (+/-): 0.0680 % / 99.7347 % ||T1||/||T2|| : 0.0445 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 | 12 | | 0.022887 | | 2 7 | 2 1 | 13 | | 0.009142 | | 3 6 | 1 1 | 10 | | -0.022887 | | 3 6 | 2 1 | 11 | | -0.009142 | | 6 3 | 1 1 | 6 | | 0.017845 | | 7 2 | 1 1 | 4 | | -0.017845 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697301 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.008883 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3964 % / 1.0476 % ||T1||/||T2|| : 8.2616 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 | 12 | | 0.682377 | | 3 6 | 1 1 | 10 | | 0.682377 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.048359 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.048359 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034568 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024033 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= 1.348726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362421 9.861982 2 0.599599 16.315911 3 1.348720 36.700526 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.761077984106635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1190 % Double Excitation Contribution (+/-): 0.0456 % / 99.8354 % ||T1||/||T2|| : 0.0345 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 | 12 | | 0.017595 | | 2 7 | 2 1 | 13 | | 0.007279 | | 3 6 | 1 1 | 10 | | 0.017595 | | 3 6 | 2 1 | 11 | | 0.007279 | | 6 3 | 1 1 | 6 | | -0.013519 | | 6 3 | 2 1 | 7 | | -0.007044 | | 7 2 | 1 1 | 4 | | -0.013519 | | 7 2 | 2 1 | 5 | | -0.007044 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702390 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.006899 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1974 % Double Excitation Contribution (+/-): 0.0680 % / 99.7345 % ||T1||/||T2|| : 0.0445 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 | 12 | | 0.022897 | | 2 7 | 2 1 | 13 | | 0.009145 | | 3 6 | 1 1 | 10 | | -0.022897 | | 3 6 | 2 1 | 11 | | -0.009145 | | 6 3 | 1 1 | 6 | | 0.017854 | | 7 2 | 1 1 | 4 | | -0.017854 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697292 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.008886 Printed all double excitations greater than 0.199802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3964 % / 1.0476 % ||T1||/||T2|| : 8.2616 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 | 12 | | 0.682377 | | 3 6 | 1 1 | 10 | | 0.682377 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.048359 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.048359 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034568 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024033 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= 0.599599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377917 10.283651 2 0.648164 17.637446 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= 0.648164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377041 10.259813 2 0.645657 17.569234 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= 0.645657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377087 10.261051 2 0.645789 17.572801 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= 0.645789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377084 10.260986 2 0.645782 17.572614 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.464015834635319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1250 % Double Excitation Contribution (+/-): 0.0449 % / 99.8300 % ||T1||/||T2|| : 0.0354 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 | 12 | | 0.018236 | | 2 7 | 2 1 | 13 | | 0.007293 | | 3 6 | 1 1 | 10 | | 0.018236 | | 3 6 | 2 1 | 11 | | 0.007293 | | 6 3 | 1 1 | 6 | | -0.013769 | | 7 2 | 1 1 | 4 | | -0.013769 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702392 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.007072 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2532 % Double Excitation Contribution (+/-): 0.0681 % / 99.6786 % ||T1||/||T2|| : 0.0504 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 | 12 | | 0.026886 | | 3 6 | 1 1 | 10 | | -0.026886 | | 6 3 | 1 1 | 6 | | 0.019854 | | 7 2 | 1 1 | 4 | | -0.019854 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695441 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.010065 Printed all double excitations greater than 0.199747 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381739 10.387650 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381662 10.385558 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.728135314719765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1267 % Double Excitation Contribution (+/-): 0.0448 % / 99.8285 % ||T1||/||T2|| : 0.0356 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 | 12 | | 0.018400 | | 2 7 | 2 1 | 13 | | 0.007302 | | 3 6 | 1 1 | 10 | | 0.018400 | | 3 6 | 2 1 | 11 | | 0.007302 | | 6 3 | 1 1 | 6 | | -0.013853 | | 7 2 | 1 1 | 4 | | -0.013853 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702392 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.007120 Printed all double excitations greater than 0.199873 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6844880677 Total MP2 energy: -199.0923116319 Total CC2 energy: -199.0980352253 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0034200 | 27.30445 | 220225.238 | 91.14 | | ^1Ag | 2 | 1.4946562 | 40.67166 | 328039.120 | 6.72 | | ^1Ag | 3 | 1.4968805 | 40.73219 | 328527.282 | 10.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9071055 | 24.68360 | 199086.645 | 98.91 | | ^3Ag | 2 | 1.3769075 | 37.46756 | 302196.256 | 99.61 | | ^3Ag | 3 | 1.4555392 | 39.60724 | 319453.937 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1697601 | 4.61941 | 37258.031 | 95.78 | | ^1B3u | 2 | 1.4089970 | 38.34076 | 309239.105 | 93.57 | | ^1B3u | 3 | 1.6103291 | 43.81928 | 353426.380 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1206363 | 3.28268 | 26476.599 | 98.89 | | ^3B3u | 2 | 1.3788556 | 37.52057 | 302623.822 | 98.02 | | ^3B3u | 3 | 1.5881904 | 43.21686 | 348567.503 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1697601 | 4.61941 | 37258.031 | 95.78 | | ^1B2u | 2 | 1.4089970 | 38.34076 | 309239.105 | 93.57 | | ^1B2u | 3 | 1.6103291 | 43.81928 | 353426.380 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1206363 | 3.28268 | 26476.599 | 98.89 | | ^3B2u | 2 | 1.3788556 | 37.52057 | 302623.822 | 98.02 | | ^3B2u | 3 | 1.5881904 | 43.21686 | 348567.503 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4946561 | 40.67166 | 328039.101 | 3.48 | | ^1B1g | 2 | 1.5046424 | 40.94340 | 330230.842 | 95.81 | | ^1B1g | 3 | 1.5134890 | 41.18413 | 332172.432 | 94.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4555395 | 39.60724 | 319453.991 | 99.21 | | ^3B1g | 2 | 1.4938662 | 40.65017 | 327865.724 | 31.15 | | ^3B1g | 3 | 1.5049592 | 40.95202 | 330300.372 | 96.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5905432 | 16.06950 | 129609.260 | 97.14 | | ^1B1u | 2 | 1.2189670 | 33.16978 | 267532.335 | 88.83 | | ^1B1u | 3 | 1.3888898 | 37.79361 | 304826.069 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2497499 | 6.79604 | 54813.776 | 99.61 | | ^3B1u | 2 | 1.1254758 | 30.62575 | 247013.375 | 98.87 | | ^3B1u | 3 | 1.2881758 | 35.05305 | 282721.907 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2934519 | 7.98523 | 64405.255 | 94.38 | | ^1B2g | 2 | 1.5103617 | 41.09903 | 331486.064 | 67.82 | | ^1B2g | 3 | 1.5562573 | 42.34792 | 341559.003 | 72.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2568592 | 6.98949 | 56374.081 | 98.69 | | ^3B2g | 2 | 1.4714200 | 40.03938 | 322939.361 | 95.59 | | ^3B2g | 3 | 1.5337609 | 41.73576 | 336621.611 | 73.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2934519 | 7.98523 | 64405.255 | 94.38 | | ^1B3g | 2 | 1.5103617 | 41.09903 | 331486.064 | 67.82 | | ^1B3g | 3 | 1.5562573 | 42.34792 | 341559.003 | 72.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2568592 | 6.98949 | 56374.081 | 98.69 | | ^3B3g | 2 | 1.4714200 | 40.03938 | 322939.361 | 95.59 | | ^3B3g | 3 | 1.5337609 | 41.73576 | 336621.611 | 73.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3818244 | 37.60135 | 303275.395 | 95.64 | | ^1Au | 2 | 1.3888902 | 37.79363 | 304826.168 | 95.34 | | ^1Au | 3 | 1.6337518 | 44.45665 | 358567.061 | 3.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3442235 | 36.57818 | 295022.944 | 98.52 | | ^3Au | 2 | 1.3820494 | 37.60748 | 303324.789 | 98.11 | | ^3Au | 3 | 1.6320869 | 44.41134 | 358201.664 | 23.94 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0946151987 2 ^1Ag -197.6033790055 3 ^1Ag -197.6011547745 1 ^3Ag -198.1909297172 2 ^3Ag -197.7211277566 3 ^3Ag -197.6424959781 1 ^1B3u -198.9282751435 2 ^1B3u -197.6890381759 3 ^1B3u -197.4877061349 1 ^3B3u -198.9773989640 2 ^3B3u -197.7191796222 3 ^3B3u -197.5098448103 1 ^1B2u -198.9282751435 2 ^1B2u -197.6890381759 3 ^1B2u -197.4877061349 1 ^3B2u -198.9773989640 2 ^3B2u -197.7191796222 3 ^3B2u -197.5098448103 1 ^1B1g -197.6033790934 2 ^1B1g -197.5933927832 3 ^1B1g -197.5845462474 1 ^3B1g -197.6424957328 2 ^3B1g -197.6041690562 3 ^3B1g -197.5930759833 1 ^1B1u -198.5074919780 2 ^1B1u -197.8790682042 3 ^1B1u -197.7091454492 1 ^3B1u -198.8482852853 2 ^3B1u -197.9725594687 3 ^3B1u -197.8098594202 1 ^1B2g -198.8045832879 2 ^1B2g -197.5876735733 3 ^1B2g -197.5417778854 1 ^3B2g -198.8411760105 2 ^3B2g -197.6266152174 3 ^3B2g -197.5642742991 1 ^1B3g -198.8045832879 2 ^1B3g -197.5876735733 3 ^1B3g -197.5417778854 1 ^3B3g -198.8411760105 2 ^3B3g -197.6266152174 3 ^3B3g -197.5642742991 1 ^1Au -197.7162108381 2 ^1Au -197.7091449976 3 ^1Au -197.4642834714 1 ^3Au -197.7538117736 2 ^3Au -197.7159857839 3 ^3Au -197.4659483403 Total SCF energy: -198.6844880677 Total RSTAR energy: -199.0980352253 Total CCSD energy: -199.1001132928 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4421404 | 12.03125 | 97038.605 | 0.07 | | ^1Ag | 2 | 0.4486783 | 12.20916 | 98473.503 | 0.32 | | ^1Ag | 3 | 0.8659452 | 23.56357 | 190053.010 | 49.52 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8982102 | 24.44154 | 197134.361 | 98.45 | | ^3Ag | 2 | 1.3671182 | 37.20118 | 300047.755 | 99.32 | | ^3Ag | 3 | 1.4489852 | 39.42889 | 318015.491 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1639108 | 4.46024 | 35974.260 | 92.74 | | ^1B3u | 2 | 0.9005998 | 24.50657 | 197658.814 | 6.09 | | ^1B3u | 3 | 1.3400042 | 36.46337 | 294096.915 | 2.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1177620 | 3.20447 | 25845.773 | 98.48 | | ^3B3u | 2 | 0.8423625 | 22.92185 | 184877.203 | 13.61 | | ^3B3u | 3 | 1.2657190 | 34.44197 | 277793.203 | 4.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1639108 | 4.46024 | 35974.260 | 92.74 | | ^1B2u | 2 | 0.9005998 | 24.50657 | 197658.814 | 6.09 | | ^1B2u | 3 | 1.3400042 | 36.46337 | 294096.915 | 2.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1177620 | 3.20447 | 25845.773 | 98.48 | | ^3B2u | 2 | 0.8423625 | 22.92185 | 184877.203 | 13.61 | | ^3B2u | 3 | 1.2657190 | 34.44197 | 277793.203 | 4.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4421399 | 12.03124 | 97038.486 | 0.04 | | ^1B1g | 2 | 0.9744877 | 26.51716 | 213875.336 | 0.19 | | ^1B1g | 3 | 1.5071193 | 41.01080 | 330774.452 | 96.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4305706 | 11.71642 | 94499.323 | 0.15 | | ^3B1g | 2 | 0.8939325 | 24.32514 | 196195.514 | 0.64 | | ^3B1g | 3 | 1.4489852 | 39.42889 | 318015.491 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5889085 | 16.02501 | 129250.465 | 94.85 | | ^1B1u | 2 | 0.9339890 | 25.41513 | 204986.889 | 0.20 | | ^1B1u | 3 | 0.9609091 | 26.14767 | 210895.174 | 8.65 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2407302 | 6.55060 | 52834.165 | 99.56 | | ^3B1u | 2 | 0.4813413 | 13.09796 | 105642.197 | 0.38 | | ^3B1u | 3 | 1.1094526 | 30.18974 | 243496.692 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2700330 | 7.34797 | 59265.396 | 86.15 | | ^1B2g | 2 | 0.7996024 | 21.75829 | 175492.431 | 13.28 | | ^1B2g | 3 | 1.3331468 | 36.27677 | 292591.895 | 1.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2466909 | 6.71280 | 54142.387 | 97.44 | | ^3B2g | 2 | 0.7212317 | 19.62571 | 158292.065 | 26.70 | | ^3B2g | 3 | 1.3562708 | 36.90601 | 297667.042 | 7.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2700330 | 7.34797 | 59265.396 | 86.15 | | ^1B3g | 2 | 0.7996024 | 21.75829 | 175492.431 | 13.28 | | ^1B3g | 3 | 1.3331468 | 36.27677 | 292591.895 | 1.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2466909 | 6.71280 | 54142.387 | 97.44 | | ^3B3g | 2 | 0.7212317 | 19.62571 | 158292.065 | 26.70 | | ^3B3g | 3 | 1.3562708 | 36.90601 | 297667.042 | 7.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4764570 | 12.96505 | 104570.219 | 0.04 | | ^1Au | 2 | 0.9339890 | 25.41513 | 204986.889 | 0.20 | | ^1Au | 3 | 1.3950109 | 37.96018 | 306169.505 | 96.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4792578 | 13.04127 | 105184.922 | 0.16 | | ^3Au | 2 | 0.8451422 | 22.99749 | 185487.276 | 0.66 | | ^3Au | 3 | 1.3520309 | 36.79063 | 296736.484 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6579728738 2 ^1Ag -198.6514349966 3 ^1Ag -198.2341680548 1 ^3Ag -198.2019030479 2 ^3Ag -197.7329951158 3 ^3Ag -197.6511280869 1 ^1B3u -198.9362025008 2 ^1B3u -198.1995134620 3 ^1B3u -197.7601091388 1 ^3B3u -198.9823512855 2 ^3B3u -198.2577507698 3 ^3B3u -197.8343943183 1 ^1B2u -198.9362025008 2 ^1B2u -198.1995134620 3 ^1B2u -197.7601091388 1 ^3B2u -198.9823512855 2 ^3B2u -198.2577507698 3 ^3B2u -197.8343943183 1 ^1B1g -198.6579734129 2 ^1B1g -198.1256255507 3 ^1B1g -197.5929939831 1 ^3B1g -198.6695426916 2 ^3B1g -198.2061807478 3 ^3B1g -197.6511280871 1 ^1B1u -198.5112048351 2 ^1B1u -198.1661242963 3 ^1B1u -198.1392041675 1 ^3B1u -198.8593831203 2 ^3B1u -198.6187720219 3 ^3B1u -197.9906607187 1 ^1B2g -198.8300802757 2 ^1B2g -198.3005109362 3 ^1B2g -197.7669665131 1 ^3B2g -198.8534224250 2 ^3B2g -198.3788815698 3 ^3B2g -197.7438424434 1 ^1B3g -198.8300802757 2 ^1B3g -198.3005109362 3 ^1B3g -197.7669665131 1 ^3B3g -198.8534224250 2 ^3B3g -198.3788815698 3 ^3B3g -197.7438424434 1 ^1Au -198.6236563117 2 ^1Au -198.1661242970 3 ^1Au -197.7051023728 1 ^3Au -198.6208555211 2 ^3Au -198.2549710688 3 ^3Au -197.7480823792 Total SCF energy: -198.6844880677 Total RSTAR energy: -199.1001132928 Total CC3 energy: -199.1097975546 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3374354 | 9.18209 | 74058.520 | 0.06 | | ^1Ag | 2 | 0.3477098 | 9.46167 | 76313.483 | 0.24 | | ^1Ag | 3 | 0.7712047 | 20.98555 | 169259.855 | 25.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8976616 | 24.42661 | 197013.940 | 98.18 | | ^3Ag | 2 | 1.3622310 | 37.06819 | 298975.136 | 98.98 | | ^3Ag | 3 | 1.4427354 | 39.25883 | 316643.812 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1613736 | 4.39120 | 35417.412 | 90.79 | | ^1B3u | 2 | 0.7894656 | 21.48245 | 173267.660 | 6.91 | | ^1B3u | 3 | 1.2132787 | 33.01499 | 266283.897 | 1.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1176999 | 3.20278 | 25832.131 | 98.14 | | ^3B3u | 2 | 0.7293079 | 19.84548 | 160064.580 | 14.38 | | ^3B3u | 3 | 1.1289890 | 30.72135 | 247784.440 | 2.82 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1613736 | 4.39120 | 35417.412 | 90.79 | | ^1B2u | 2 | 0.7894656 | 21.48245 | 173267.660 | 6.91 | | ^1B2u | 3 | 1.2132787 | 33.01499 | 266283.897 | 1.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1176999 | 3.20278 | 25832.131 | 98.14 | | ^3B2u | 2 | 0.7293079 | 19.84548 | 160064.580 | 14.38 | | ^3B2u | 3 | 1.1289890 | 30.72135 | 247784.440 | 2.82 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3374353 | 9.18208 | 74058.478 | 0.03 | | ^1B1g | 2 | 0.7826297 | 21.29644 | 171767.366 | 0.08 | | ^1B1g | 3 | 1.5013608 | 40.85410 | 329510.598 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3210458 | 8.73610 | 70461.412 | 0.11 | | ^3B1g | 2 | 0.7059604 | 19.21016 | 154940.386 | 0.26 | | ^3B1g | 3 | 1.4427354 | 39.25883 | 316643.812 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5721754 | 15.56968 | 125577.983 | 93.71 | | ^1B1u | 2 | 0.7351677 | 20.00493 | 161350.652 | 0.08 | | ^1B1u | 3 | 0.7903423 | 21.50631 | 173460.083 | 4.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2432040 | 6.61792 | 53377.106 | 99.53 | | ^3B1u | 2 | 0.3841090 | 10.45214 | 84302.181 | 0.60 | | ^3B1u | 3 | 1.1027412 | 30.00711 | 242023.719 | 96.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2590870 | 7.05012 | 56863.027 | 80.15 | | ^1B2g | 2 | 0.6966491 | 18.95679 | 152896.812 | 17.36 | | ^1B2g | 3 | 1.2162412 | 33.09561 | 266934.083 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2413222 | 6.56671 | 52964.096 | 96.12 | | ^3B2g | 2 | 0.6119437 | 16.65183 | 134306.112 | 33.31 | | ^3B2g | 3 | 1.2342779 | 33.58641 | 270892.683 | 4.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2590870 | 7.05012 | 56863.027 | 80.15 | | ^1B3g | 2 | 0.6966491 | 18.95679 | 152896.812 | 17.36 | | ^1B3g | 3 | 1.2162412 | 33.09561 | 266934.083 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2413222 | 6.56671 | 52964.096 | 96.12 | | ^3B3g | 2 | 0.6119437 | 16.65183 | 134306.112 | 33.31 | | ^3B3g | 3 | 1.2342779 | 33.58641 | 270892.683 | 4.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3785720 | 10.30147 | 83086.947 | 0.03 | | ^1Au | 2 | 0.7351674 | 20.00492 | 161350.594 | 0.08 | | ^1Au | 3 | 1.3920630 | 37.87996 | 305522.501 | 95.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3816622 | 10.38556 | 83765.179 | 0.13 | | ^3Au | 2 | 0.6457817 | 17.57261 | 141732.704 | 0.25 | | ^3Au | 3 | 1.3487196 | 36.70053 | 296009.728 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7723621079 2 ^1Ag -198.7620877389 3 ^1Ag -198.3385929034 1 ^3Ag -198.2121359877 2 ^3Ag -197.7475665924 3 ^3Ag -197.6670621774 1 ^1B3u -198.9484239507 2 ^1B3u -198.3203319982 3 ^1B3u -197.8965188383 1 ^3B3u -198.9920977023 2 ^3B3u -198.3804896587 3 ^3B3u -197.9808085636 1 ^1B2u -198.9484239507 2 ^1B2u -198.3203319982 3 ^1B2u -197.8965188383 1 ^3B2u -198.9920977023 2 ^3B2u -198.3804896587 3 ^3B2u -197.9808085636 1 ^1B1g -198.7723622966 2 ^1B1g -198.3271678416 3 ^1B1g -197.6084367875 1 ^3B1g -198.7887517376 2 ^3B1g -198.4038372038 3 ^3B1g -197.6670621775 1 ^1B1u -198.5376221586 2 ^1B1u -198.3746298852 3 ^1B1u -198.3194552543 1 ^3B1u -198.8665935607 2 ^3B1u -198.7256885513 3 ^3B1u -198.0070563418 1 ^1B2g -198.8507105357 2 ^1B2g -198.4131484140 3 ^1B2g -197.8935563701 1 ^3B2g -198.8684753765 2 ^3B2g -198.4978538753 3 ^3B2g -197.8755196615 1 ^1B3g -198.8507105357 2 ^1B3g -198.4131484140 3 ^1B3g -197.8935563701 1 ^3B3g -198.8684753765 2 ^3B3g -198.4978538753 3 ^3B3g -197.8755196615 1 ^1Au -198.7312255659 2 ^1Au -198.3746301492 3 ^1Au -197.7177346008 1 ^3Au -198.7281353147 2 ^3Au -198.4640158346 3 ^3Au -197.7610779841 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2225.553 430.585 Date and time (Linux) : Wed Oct 9 09:57:35 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 minutes 6 seconds Total wall time used in DALTON: 7 minutes 11 seconds Date and time (Linux) : Wed Oct 9 09:57:35 2019 Host name : nazare089.cluster