************************************************************************ *************** 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 09:46:24 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 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 2.200 ******************************************************************* *********** 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 1.10000000 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 1.1000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 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: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.874629 0.000000 1.000000 0.000000 IC 12.874629 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39253.87 MHz ( 1.309368 cm-1) @ Nuclear repulsion energy : 36.818181818182 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 -26.391465 -1.938391 -0.768459 Huckel EHT eigenvalues for symmetry : 2 -0.840192 Huckel EHT eigenvalues for symmetry : 3 -0.840192 Huckel EHT eigenvalues for symmetry : 5 -26.392756 -1.391026 -0.488304 Huckel EHT eigenvalues for symmetry : 6 -0.619808 Huckel EHT eigenvalues for symmetry : 7 -0.619808 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:46:24 2019 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -198.430936762 2.69D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999909 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.635677476 5.05D-01 -2.05D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992935 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.646174122 1.33D-01 -1.05D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997284 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.647034322 3.40D-02 -8.60D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995835 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.647094994 4.39D-03 -6.07D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996089 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.647096073 4.82D-04 -1.08D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996064 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.647096090 4.24D-05 -1.64D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996065 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.647096090 3.39D-06 -1.23D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996065 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.647096090 4.01D-07 -6.82D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.647096089773 4.01D-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 -26.39998202 -1.95645832 -0.84776410 1.47783323 1.58620492 3.77334203 3.77585457 7.48440628 2 B3u -0.88426175 1.34770902 3.35209363 3 B2u -0.88426175 1.34770902 3.35209363 4 B1g 3.77334203 5 B1u -26.39946987 -1.41544373 0.37535507 1.30402431 2.29699818 4.00170297 5.50063200 8.27545085 6 B2g -0.59633372 1.49138246 4.62871595 7 B3g -0.59633372 1.49138246 4.62871595 8 Au 4.00170297 E(LUMO) : 0.37535507 au (symmetry 5) - E(HOMO) : -0.59633372 au (symmetry 7) ------------------------------------------ gap : 0.97168879 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: -198.647096089773 @ Nuclear repulsion: 36.818181818182 @ Electronic energy: -235.465277907955 @ Final gradient norm: 0.000000400680 Date and time (Linux) : Wed Oct 9 09:46:24 2019 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 -0.0020 -0.0043 -0.2368 -0.3023 0.0000 0.1221 2 F :s 0.0031 0.6425 0.2098 -1.0790 -1.2470 0.0000 0.6385 3 F :s -0.0008 -0.0752 0.1280 1.4745 1.4222 0.0000 -0.4802 4 F :pz -0.0016 -0.1955 0.6715 -0.6939 0.5790 -0.0000 -0.4216 5 F :pz 0.0012 0.0479 -0.0515 0.9159 -0.7718 -0.0000 0.4037 6 F :dxx -0.0005 -0.0029 0.0034 -0.0687 -0.0430 -0.3503 0.1704 7 F :dyy -0.0005 -0.0029 0.0034 -0.0687 -0.0430 0.3503 0.1704 8 F :dzz -0.0007 0.0174 -0.0258 -0.0423 -0.1717 -0.0000 -0.3738 Orbital 8 1 F :s 0.3649 2 F :s 2.7729 3 F :s -0.8586 4 F :pz 0.0223 5 F :pz -0.0557 6 F :dxx -0.5963 7 F :dyy -0.5963 8 F :dzz -0.4877 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6744 -0.9596 0.0442 2 F :px -0.0286 1.0666 0.0342 3 F :dxz -0.0233 0.0136 0.6675 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6744 -0.9596 0.0442 2 F :py -0.0286 1.0666 0.0342 3 F :dyz -0.0233 0.0136 0.6675 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7005 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0018 0.0057 0.0091 0.5697 0.0000 0.2170 2 F :s 0.0027 0.7208 -0.3276 0.1615 2.2060 0.0000 0.5878 3 F :s -0.0020 0.0574 -0.5667 0.6245 -4.2781 -0.0000 -1.9904 4 F :pz -0.0013 0.1482 0.7008 0.9260 -0.1087 0.0000 0.2098 5 F :pz 0.0017 -0.0395 0.5439 -1.7145 1.4585 0.0000 0.8969 6 F :dxx -0.0004 0.0012 -0.0014 0.0003 0.0915 0.3569 0.3154 7 F :dyy -0.0004 0.0012 -0.0014 0.0003 0.0915 -0.3569 0.3154 8 F :dzz -0.0004 -0.0057 0.0118 0.0392 0.1215 0.0000 -0.4773 Orbital 8 1 F :s 0.3074 2 F :s 2.6262 3 F :s 0.1191 4 F :pz 0.1093 5 F :pz -0.5045 6 F :dxx -0.6032 7 F :dyy -0.6032 8 F :dzz -0.6620 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7597 -0.9079 0.0622 2 F :px 0.0340 1.4157 -0.2417 3 F :dxz 0.0012 0.0215 0.7707 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7597 -0.9079 0.0622 2 F :py 0.0340 1.4157 -0.2417 3 F :dyz 0.0012 0.0215 0.7707 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7139 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 09:46:24 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -199.0257732521792775 Iter. 1: Coupled cluster CC2 energy : -199.0257641990860691 Iter. 2: Coupled cluster CC2 energy : -199.0278149282787012 Iter. 3: Coupled cluster CC2 energy : -199.0279773787550255 Iter. 4: Coupled cluster CC2 energy : -199.0279727018411506 Iter. 5: Coupled cluster CC2 energy : -199.0279720370505743 Iter. 6: Coupled cluster CC2 energy : -199.0279727036684960 Iter. 7: Coupled cluster CC2 energy : -199.0279726852191686 Iter. 8: Coupled cluster CC2 energy : -199.0279726827555180 CC2 energy converged to within 0.10D-07 is -199.027972682756 Final 2-norm of the CC vector function: 6.02875945D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6470960898 Total MP2 energy: -199.0257732522 Total CC2 energy: -199.0279726828 +--------------------------------------------+ ! 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. 26 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.818 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1848483706 32.2413642425 2 1.5367924532 41.8182498957 3 1.6103282352 43.8192603131 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.843124312170772 @@ 1 2 -197.491180229530102 @@ 1 3 -197.417644447521894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3736 % Double Excitation Contribution : 4.6264 % ||T1||/||T2|| : 4.5404 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 | | 0.966632 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.059190 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.110312 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9604 % Double Excitation Contribution : 2.0396 % ||T1||/||T2|| : 6.9303 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 | | 0.678049 | | 7 7 | 1 1 | 34 | | -0.678049 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.044455 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.044455 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.033905 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.033905 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030140 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028563 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 : 94.3690 % Double Excitation Contribution : 5.6310 % ||T1||/||T2|| : 4.0938 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 | | 0.381238 | | 3 3 | 1 1 | 18 | | 0.381238 | | 6 6 | 1 1 | 32 | | -0.565812 | | 7 7 | 1 1 | 34 | | -0.565812 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.072787 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.072787 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.085283 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.085283 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.076962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194287 Printed all double excitations greater than 0.047459 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0867829153 29.5728674605 2 1.3979759087 38.0408595673 3 1.4733315687 40.0913913856 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.941189767475322 @@ 1 2 -197.629996774076460 @@ 1 3 -197.554641114017926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.2137 % / 0.6739 % ||T1||/||T2|| : 10.5672 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 | | 0.978338 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.031171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7405 % Double Excitation Contribution (+/-): 0.0976 % / 0.1619 % ||T1||/||T2|| : 19.6037 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 | | 0.371963 | | 3 3 | 1 1 | 18 | | 0.371963 | | 6 6 | 1 1 | 32 | | 0.577972 | | 7 7 | 1 1 | 34 | | 0.577972 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011228 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011289 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011228 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199740 Printed all double excitations greater than 0.010189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5937 % Double Excitation Contribution (+/-): 0.1296 % / 0.2767 % ||T1||/||T2|| : 15.6565 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 | | -0.317542 | | 3 3 | 1 1 | 18 | | 0.317542 | | 6 6 | 1 1 | 32 | | -0.630090 | | 7 7 | 1 1 | 34 | | 0.630090 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.014993 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015455 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.014993 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.012748 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3752274809 10.2104591480 2 1.3167502214 35.8305961825 3 1.6973777955 46.1879993426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.652745201888592 @@ 2 2 -197.711222461375996 @@ 2 3 -197.330594887264766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5183 % Double Excitation Contribution : 2.4817 % ||T1||/||T2|| : 6.2686 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 | | 0.979025 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.040746 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.080111 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.039444 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.038709 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.037286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1582 % Double Excitation Contribution : 3.8418 % ||T1||/||T2|| : 5.0030 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 | | 0.967602 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.041033 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.048214 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.043311 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.067045 | | 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.040316 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.075067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8057 % Double Excitation Contribution : 2.1943 % ||T1||/||T2|| : 6.6763 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 | | 0.986712 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 2 2 2 | 16 8 | 1281 | 0.029888 | | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.064832 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029626 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3117027967 8.4818645603 2 1.2888339362 35.0709554217 3 1.6713816034 45.4806069723 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.716269886057859 @@ 2 2 -197.739138746521661 @@ 2 3 -197.356591079330030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2380 % Double Excitation Contribution (+/-): 0.2065 % / 0.5555 % ||T1||/||T2|| : 11.4119 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 | | 0.986179 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.018614 | | 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.017774 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.035767 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024954 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.018949 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | -0.017976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7597 % Double Excitation Contribution (+/-): 0.3948 % / 0.8455 % ||T1||/||T2|| : 8.9232 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 | | 0.970055 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.035043 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.031918 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.034565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2680 % Double Excitation Contribution (+/-): 0.2195 % / 0.5126 % ||T1||/||T2|| : 11.6451 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 | | 0.965869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.021223 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.018680 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.025983 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.026118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017112 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3752274809 10.2104591480 2 1.3167502214 35.8305961825 3 1.6973777955 46.1879993426 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.652745201888592 @@ 3 2 -197.711222461375996 @@ 3 3 -197.330594887264738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5183 % Double Excitation Contribution : 2.4817 % ||T1||/||T2|| : 6.2686 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 | | 0.979025 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.040746 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.080111 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.037286 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.038709 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.039444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1582 % Double Excitation Contribution : 3.8418 % ||T1||/||T2|| : 5.0030 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 | | 0.967602 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.043311 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.041033 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.048214 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.067045 | | 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.040316 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.075067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8057 % Double Excitation Contribution : 2.1943 % ||T1||/||T2|| : 6.6763 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 | | 0.986712 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 18 8 | 1283 | 0.029888 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.064832 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029626 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3117027967 8.4818645603 2 1.2888339362 35.0709554217 3 1.6713816034 45.4806069723 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.716269886057887 @@ 3 2 -197.739138746521661 @@ 3 3 -197.356591079330030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2380 % Double Excitation Contribution (+/-): 0.2065 % / 0.5555 % ||T1||/||T2|| : 11.4119 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 | | 0.986179 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.018614 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.017774 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.035767 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | -0.017976 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.018949 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7597 % Double Excitation Contribution (+/-): 0.3948 % / 0.8455 % ||T1||/||T2|| : 8.9232 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 | | 0.970055 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.035043 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.031918 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.034565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2680 % Double Excitation Contribution (+/-): 0.2195 % / 0.5126 % ||T1||/||T2|| : 11.6451 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 | | 0.965869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.021223 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.018680 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.025983 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.026118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017112 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5250187988 41.4978724615 2 1.5367922745 41.8182450324 3 1.6546442780 45.0251611793 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.502953883956053 @@ 4 2 -197.491180408254081 @@ 4 3 -197.373328404761907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution : 1.6970 % ||T1||/||T2|| : 7.6110 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 | | 0.222368 | | 3 2 | 1 1 | 4 | | -0.222368 | | 6 7 | 1 1 | 12 | | 0.664862 | | 7 6 | 1 1 | 10 | | -0.664862 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040196 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040196 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027656 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution : 2.3565 % ||T1||/||T2|| : 6.4370 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 | | 0.676951 | | 7 6 | 1 1 | 10 | | 0.676951 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.055614 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.044386 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.044386 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.033849 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.033849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7828 % Double Excitation Contribution : 5.2172 % ||T1||/||T2|| : 4.2623 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 | | 0.660028 | | 3 2 | 1 1 | 4 | | -0.660028 | | 6 7 | 1 1 | 12 | | -0.195581 | | 7 6 | 1 1 | 10 | | 0.195581 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.058947 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.058947 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.089255 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.089255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045682 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4733319790 40.0914025504 2 1.5251096788 41.5003454325 3 1.6394486274 44.6116664919 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.554640703720338 @@ 4 2 -197.502863003944782 @@ 4 3 -197.388524055385631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5937 % Double Excitation Contribution (+/-): 0.1296 % / 0.2766 % ||T1||/||T2|| : 15.6567 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 | | 0.317543 | | 3 2 | 1 1 | 4 | | 0.317543 | | 6 7 | 1 1 | 12 | | 0.630090 | | 7 6 | 1 1 | 10 | | 0.630090 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.014994 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015456 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.014994 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.012748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2656 % Double Excitation Contribution (+/-): 0.2267 % / 0.5078 % ||T1||/||T2|| : 11.6259 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 | | 0.222885 | | 3 2 | 1 1 | 4 | | -0.222885 | | 6 7 | 1 1 | 12 | | 0.668297 | | 7 6 | 1 1 | 10 | | -0.668297 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.026685 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.019526 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.020224 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.019526 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.020224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5879 % Double Excitation Contribution (+/-): 0.9479 % / 1.4642 % ||T1||/||T2|| : 6.3606 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 | | -0.631244 | | 3 2 | 1 1 | 4 | | -0.631244 | | 6 7 | 1 1 | 12 | | 0.298984 | | 7 6 | 1 1 | 10 | | 0.298984 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.043786 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.043786 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.031093 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.032733 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.031093 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.032733 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.046805 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.046805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031062 ******************************************************************************* -------------------------- 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. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8195216888 22.3003195435 2 1.3790377362 37.5255256810 3 1.4724851565 40.0683593371 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.208450993910844 @@ 5 2 -197.648934946509797 @@ 5 3 -197.555487526251170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4354 % Double Excitation Contribution : 2.5646 % ||T1||/||T2|| : 6.1638 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 | | 0.957274 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092757 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.043595 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.034606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4691 % Double Excitation Contribution : 2.5309 % ||T1||/||T2|| : 6.2058 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 | | 0.695329 | | 3 7 | 1 1 | 35 | | -0.695329 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.052191 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.052191 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.039302 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.039302 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044230 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9020 % Double Excitation Contribution : 4.0980 % ||T1||/||T2|| : 4.8376 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 | | 0.580989 | | 3 7 | 1 1 | 35 | | 0.580989 | | 5 1 | 1 2 | 7 | | -0.334348 | | 5 1 | 2 3 | 14 | | 0.374417 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.064383 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.064383 | | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.054565 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.042345 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042027 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042027 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.040532 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.040532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040487 ******************************************************************************* -------------------------- 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. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5829971965 15.8641607081 2 1.2643805479 34.4055448768 3 1.3307148675 36.2105935342 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.444975486226411 @@ 5 2 -197.763592134845283 @@ 5 3 -197.697257815226379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5524 % Double Excitation Contribution (+/-): 0.1264 % / 0.3212 % ||T1||/||T2|| : 14.9131 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 | | 0.984661 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.013871 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4036 % Double Excitation Contribution (+/-): 0.2302 % / 0.3662 % ||T1||/||T2|| : 12.9101 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 | | 0.666646 | | 3 7 | 1 1 | 35 | | 0.666646 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.022381 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.022381 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.018402 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.018402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1844 % Double Excitation Contribution (+/-): 0.3033 % / 0.5124 % ||T1||/||T2|| : 11.0273 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 | | -0.694605 | | 3 7 | 1 1 | 35 | | 0.694605 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.023906 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.023906 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.022953 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.022953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018063 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6382271959 17.3670454418 2 1.4950249906 40.6816994221 3 1.5767218034 42.9047827844 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.389745486823557 @@ 6 2 -197.532947692178340 @@ 6 3 -197.451250879359634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3985 % Double Excitation Contribution : 3.6015 % ||T1||/||T2|| : 5.1736 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 | | 0.973729 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.053712 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.112246 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.046077 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056406 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7170 % Double Excitation Contribution : 2.2830 % ||T1||/||T2|| : 6.5424 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 | | 0.880146 | | 5 2 | 2 1 | 8 | | -0.410982 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.055713 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.036459 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.030369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7162 % Double Excitation Contribution : 3.2838 % ||T1||/||T2|| : 5.4270 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 | | 0.249656 | | 1 6 | 2 1 | 19 | | 0.939538 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.050216 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.069617 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.052807 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.043349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5869055535 15.9705125115 2 1.4437636737 39.2868080344 3 1.5551231069 42.3170523550 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.441067129247415 @@ 6 2 -197.584209009018537 @@ 6 3 -197.472849575880645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.2226 % / 0.7200 % ||T1||/||T2|| : 10.2512 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 | | 0.985418 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.046703 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.021870 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027707 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023561 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3611 % Double Excitation Contribution (+/-): 0.1888 % / 0.4501 % ||T1||/||T2|| : 12.4708 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 | | 0.879515 | | 5 2 | 2 1 | 8 | | -0.449309 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.022079 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.016051 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.023091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9036 % Double Excitation Contribution (+/-): 0.3521 % / 0.7443 % ||T1||/||T2|| : 9.4978 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 | | 0.957742 | | 5 2 | 2 1 | 8 | | 0.216490 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.030446 | | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.034073 | | 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.035119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020942 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6382271959 17.3670454418 2 1.4950249906 40.6816994221 3 1.5767218034 42.9047827844 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.389745486823557 @@ 7 2 -197.532947692178368 @@ 7 3 -197.451250879359634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3985 % Double Excitation Contribution : 3.6015 % ||T1||/||T2|| : 5.1736 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 | | 0.973729 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.053712 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.112246 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.046077 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056406 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7170 % Double Excitation Contribution : 2.2830 % ||T1||/||T2|| : 6.5424 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 | | 0.880146 | | 5 3 | 2 1 | 9 | | -0.410982 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.055713 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.036459 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.030369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7162 % Double Excitation Contribution : 3.2838 % ||T1||/||T2|| : 5.4270 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 | | 0.249656 | | 1 7 | 2 1 | 20 | | 0.939538 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.050216 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.069617 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.043349 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.052807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5869055535 15.9705125115 2 1.4437636737 39.2868080344 3 1.5551231069 42.3170523550 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.441067129247415 @@ 7 2 -197.584209009018537 @@ 7 3 -197.472849575880673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.2226 % / 0.7200 % ||T1||/||T2|| : 10.2512 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 | | 0.985418 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.046703 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.021870 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027707 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021753 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3611 % Double Excitation Contribution (+/-): 0.1888 % / 0.4501 % ||T1||/||T2|| : 12.4708 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 | | 0.879515 | | 5 3 | 2 1 | 9 | | -0.449309 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.022079 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.016051 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9036 % Double Excitation Contribution (+/-): 0.3521 % / 0.7443 % ||T1||/||T2|| : 9.4978 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 | | 0.957742 | | 5 3 | 2 1 | 9 | | 0.216490 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.030446 | | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.034073 | | 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.035119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020942 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3717419367 37.3269968766 2 1.3790375945 37.5255218248 3 1.8074590850 49.1834636057 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.656230746050824 @@ 8 2 -197.648935088223908 @@ 8 3 -197.220513597757162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6161 % Double Excitation Contribution : 2.3839 % ||T1||/||T2|| : 6.3990 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 | | -0.694697 | | 3 6 | 1 1 | 10 | | 0.694703 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.051253 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.051253 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.038088 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.038085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4691 % Double Excitation Contribution : 2.5309 % ||T1||/||T2|| : 6.2058 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 | | 0.695318 | | 3 6 | 1 1 | 10 | | 0.695339 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.052190 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.052189 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.039304 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.039302 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.032803 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3262 % Double Excitation Contribution : 4.6738 % ||T1||/||T2|| : 4.5162 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 | | 0.689125 | | 7 2 | 1 1 | 4 | | -0.688884 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.056353 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.056374 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.080369 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.080399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3307153963 36.2106079222 2 1.3720636434 37.3357509605 3 1.7846984099 48.5641141297 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.697257286478902 @@ 8 2 -197.655909039375928 @@ 8 3 -197.243274272892563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1844 % Double Excitation Contribution (+/-): 0.3033 % / 0.5124 % ||T1||/||T2|| : 11.0275 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 | | 0.694604 | | 3 6 | 1 1 | 10 | | 0.694607 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023905 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023904 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.022951 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0156 % Double Excitation Contribution (+/-): 0.3658 % / 0.6187 % ||T1||/||T2|| : 10.0290 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 | | 0.699683 | | 3 6 | 1 1 | 10 | | -0.699680 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.025820 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.025820 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.024790 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.024790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.7748 % / 1.2577 % ||T1||/||T2|| : 6.9427 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 | | -0.694392 | | 7 2 | 1 1 | 4 | | -0.694390 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.030181 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.030182 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.038703 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.041652 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.038703 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.041652 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.028917 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 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 : -199.0279726827555180 Iter. 1: Coupled cluster CCSD energy : -199.0278447689868813 Iter. 2: Coupled cluster CCSD energy : -199.0330767710998430 Iter. 3: Coupled cluster CCSD energy : -199.0332971180389450 Iter. 4: Coupled cluster CCSD energy : -199.0333612717741403 Iter. 5: Coupled cluster CCSD energy : -199.0333554935935183 Iter. 6: Coupled cluster CCSD energy : -199.0333456806656898 Iter. 7: Coupled cluster CCSD energy : -199.0333452519421940 Iter. 8: Coupled cluster CCSD energy : -199.0333451092590735 Iter. 9: Coupled cluster CCSD energy : -199.0333451097197894 CCSD energy converged to within 0.10D-07 is -199.033345109720 Final 2-norm of the CC vector function: 8.96879216D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0279726828 Total CCSD energy: -199.0333451097 +--------------------------------------------+ ! 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 0.8842184272 24.0608073494 2 0.8943107874 24.3354344392 3 1.1577465369 31.5038858335 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.149126682472172 @@ 1 2 -198.139034322314359 @@ 1 3 -197.875598572815392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3255 % Double Excitation Contribution : 99.6745 % ||T1||/||T2|| : 0.0571 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 | | -0.037978 | | 7 7 | 1 1 | 34 | | 0.037978 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.648894 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.648894 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.223298 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.223298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.011410 Printed all double excitations greater than 0.199674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5409 % Double Excitation Contribution : 95.4591 % ||T1||/||T2|| : 0.2181 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 | | -0.203443 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.629766 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.629766 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.226686 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.226686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.042619 Printed all double excitations greater than 0.195406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3861 % Double Excitation Contribution : 10.6139 % ||T1||/||T2|| : 2.9020 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 | | 0.935855 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.211468 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.067982 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.100480 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.100480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.189088 Printed all double excitations greater than 0.065158 -------------------------- 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 1.0769185936 29.3044456131 2 1.3915610559 37.8663025439 3 1.4686211917 39.9632155062 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.956426516127948 @@ 1 2 -197.641784053811278 @@ 1 3 -197.564723918019979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8343 % Double Excitation Contribution (+/-): 0.1801 % / 0.9856 % ||T1||/||T2|| : 9.2079 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 | | 0.976869 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.039061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6602 % Double Excitation Contribution (+/-): 0.0973 % / 0.2425 % ||T1||/||T2|| : 17.1255 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 | | 0.385867 | | 3 3 | 1 1 | 18 | | 0.385867 | | 6 6 | 1 1 | 32 | | 0.569073 | | 7 7 | 1 1 | 34 | | 0.569073 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012072 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5500 % Double Excitation Contribution (+/-): 0.0918 % / 0.3582 % ||T1||/||T2|| : 14.8742 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 | | -0.343812 | | 3 3 | 1 1 | 18 | | 0.343812 | | 6 6 | 1 1 | 32 | | -0.615973 | | 7 7 | 1 1 | 34 | | 0.615973 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015119 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014878 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.013416 ******************************************************************************* -------------------------- 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 0.3732660377 10.1570855646 2 1.3100441898 35.6481157806 3 1.4748317698 40.1322139329 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.660079072010745 @@ 2 2 -197.723300919922025 @@ 2 3 -197.558513339925838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6721 % Double Excitation Contribution : 3.3279 % ||T1||/||T2|| : 5.3897 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 | | 0.974532 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.051600 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.109295 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.037364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5250 % Double Excitation Contribution : 6.4750 % ||T1||/||T2|| : 3.8005 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 | | 0.953439 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.082275 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.057459 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.085744 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.058376 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055842 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.075567 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.098910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193417 Printed all double excitations greater than 0.050892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2242 % Double Excitation Contribution : 96.7758 % ||T1||/||T2|| : 0.1825 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 | | 0.038881 | | 2 1 | 1 3 | 5 | | -0.077356 | | 5 6 | 1 1 | 17 | | 0.110887 | | 5 6 | 2 1 | 18 | | -0.103110 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.397047 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.876540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.035912 Printed all double excitations greater than 0.196749 ******************************************************************************* -------------------------- 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 0.3088386694 8.4039276927 2 1.2818116609 34.8798695884 3 1.4383714774 39.1400789088 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.724506440292828 @@ 2 2 -197.751533448860869 @@ 2 3 -197.594973632298036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.1609 % / 0.7359 % ||T1||/||T2|| : 10.5123 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 | | 0.985001 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.044497 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2859 % Double Excitation Contribution (+/-): 0.3096 % / 1.4044 % ||T1||/||T2|| : 7.5724 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 | | 0.965291 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | -0.026406 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.038129 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.032538 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.030892 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.029924 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028443 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.026448 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.046832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5200 % Double Excitation Contribution (+/-): 1.6410 % / 88.8389 % ||T1||/||T2|| : 0.3244 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 | | -0.100009 | | 2 1 | 1 3 | 5 | | -0.170087 | | 5 6 | 1 1 | 17 | | -0.136774 | | 5 6 | 2 1 | 18 | | 0.169981 | | 5 6 | 3 1 | 19 | | 0.069099 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.373221 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.841559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.061709 Printed all double excitations greater than 0.190242 ******************************************************************************* -------------------------- 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 0.3732660377 10.1570855646 2 1.3100441898 35.6481157806 3 1.4748317698 40.1322139329 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.660079072010774 @@ 3 2 -197.723300919922025 @@ 3 3 -197.558513339925838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6721 % Double Excitation Contribution : 3.3279 % ||T1||/||T2|| : 5.3897 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 | | 0.974532 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.051600 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.109295 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.037364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5250 % Double Excitation Contribution : 6.4750 % ||T1||/||T2|| : 3.8005 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 | | 0.953439 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.058376 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.057459 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.085744 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.082275 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055842 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.075567 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.098910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193417 Printed all double excitations greater than 0.050892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2242 % Double Excitation Contribution : 96.7758 % ||T1||/||T2|| : 0.1825 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 | | 0.038881 | | 3 1 | 1 3 | 5 | | -0.077356 | | 5 7 | 1 1 | 18 | | 0.110887 | | 5 7 | 2 1 | 19 | | -0.103110 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.397047 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.876540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.035912 Printed all double excitations greater than 0.196749 ******************************************************************************* -------------------------- 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 0.3088386694 8.4039276927 2 1.2818116609 34.8798695884 3 1.4383714774 39.1400789088 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.724506440292828 @@ 3 2 -197.751533448860869 @@ 3 3 -197.594973632298036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.1609 % / 0.7359 % ||T1||/||T2|| : 10.5123 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 | | 0.985001 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.044497 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2859 % Double Excitation Contribution (+/-): 0.3096 % / 1.4044 % ||T1||/||T2|| : 7.5724 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 | | 0.965291 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.030892 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.032538 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | -0.026406 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.038129 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.029924 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028443 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.026448 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.046832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5200 % Double Excitation Contribution (+/-): 1.6410 % / 88.8389 % ||T1||/||T2|| : 0.3244 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 | | -0.100009 | | 3 1 | 1 3 | 5 | | -0.170087 | | 5 7 | 1 1 | 18 | | -0.136774 | | 5 7 | 2 1 | 19 | | 0.169981 | | 5 7 | 3 1 | 20 | | 0.069099 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.373221 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.841559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.061709 Printed all double excitations greater than 0.190242 ******************************************************************************* -------------------------- 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 0.8842185857 24.0608116602 2 1.5226792802 41.4342109209 3 1.5310008908 41.6606534662 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.149126524051297 @@ 4 2 -197.510665829561106 @@ 4 3 -197.502344218890272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1674 % Double Excitation Contribution : 99.8326 % ||T1||/||T2|| : 0.0410 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 | | -0.027239 | | 7 6 | 1 1 | 10 | | -0.027239 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.930865 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.320336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.008184 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2098 % Double Excitation Contribution : 1.7902 % ||T1||/||T2|| : 7.4067 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 | | 0.265560 | | 3 2 | 1 1 | 4 | | -0.265560 | | 6 7 | 1 1 | 12 | | 0.648462 | | 7 6 | 1 1 | 10 | | -0.648462 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.036744 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.036744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6996 % Double Excitation Contribution : 11.3004 % ||T1||/||T2|| : 2.8017 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 | | 0.246263 | | 3 2 | 1 1 | 4 | | 0.246263 | | 6 7 | 1 1 | 12 | | 0.618710 | | 7 6 | 1 1 | 10 | | 0.618710 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.287532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.188361 Printed all double excitations greater than 0.067232 ******************************************************************************* -------------------------- 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 0.8586452133 23.3649247994 2 1.4686216105 39.9632269034 3 1.4967566308 40.7288197503 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.174699896409862 @@ 4 2 -197.564723499182890 @@ 4 3 -197.536588478891531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6620 % Double Excitation Contribution (+/-): 0.0914 % / 99.2467 % ||T1||/||T2|| : 0.0816 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 | | -0.054709 | | 7 6 | 1 1 | 10 | | 0.054709 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.943169 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.270052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.016272 Printed all double excitations greater than 0.199337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5501 % Double Excitation Contribution (+/-): 0.0918 % / 0.3582 % ||T1||/||T2|| : 14.8749 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 | | 0.343815 | | 3 2 | 1 1 | 4 | | 0.343815 | | 6 7 | 1 1 | 12 | | 0.615972 | | 7 6 | 1 1 | 10 | | 0.615972 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014875 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.013415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1437 % Double Excitation Contribution (+/-): 0.0968 % / 29.7594 % ||T1||/||T2|| : 1.5328 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 | | 0.314214 | | 3 2 | 1 1 | 4 | | -0.314214 | | 6 7 | 1 1 | 12 | | 0.501765 | | 7 6 | 1 1 | 10 | | -0.501765 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.125696 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.511605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.167504 Printed all double excitations greater than 0.109282 ******************************************************************************* -------------------------- 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 0.8165603243 22.2197367163 2 1.3749303068 37.4137568402 3 1.4111364200 38.3989752982 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.216784785378053 @@ 5 2 -197.658414802921556 @@ 5 3 -197.622208689685067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3996 % Double Excitation Contribution : 3.6004 % ||T1||/||T2|| : 5.1745 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 | | 0.950985 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.122645 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7813 % Double Excitation Contribution : 9.2187 % ||T1||/||T2|| : 3.1381 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 | | 0.668566 | | 3 7 | 1 1 | 35 | | -0.668566 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.175086 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.175086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.190558 Printed all double excitations greater than 0.060725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2548 % Double Excitation Contribution : 57.7452 % ||T1||/||T2|| : 0.8554 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 | | 0.315479 | | 3 7 | 1 1 | 35 | | 0.315479 | | 5 1 | 1 2 | 7 | | -0.446957 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.503747 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.503747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.130007 Printed all double excitations greater than 0.151981 ******************************************************************************* -------------------------- 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 0.5764043737 15.6847608718 2 1.0151787794 27.6244198089 3 1.0186359514 27.7184942425 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.456940736066429 @@ 5 2 -198.018166330288096 @@ 5 3 -198.014709158362763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4663 % Double Excitation Contribution (+/-): 0.1120 % / 0.4218 % ||T1||/||T2|| : 13.6514 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 | | 0.983647 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016635 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2264 % Double Excitation Contribution (+/-): 0.0949 % / 98.6786 % ||T1||/||T2|| : 0.1114 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 | | 0.071719 | | 3 7 | 1 1 | 35 | | -0.071719 | | 6 2 | 1 1 | 19 | | -0.025897 | | 7 3 | 1 1 | 21 | | 0.025897 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.693459 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.693459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.022149 Printed all double excitations greater than 0.198770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1266 % Double Excitation Contribution (+/-): 0.0921 % / 97.7813 % ||T1||/||T2|| : 0.1474 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 | | -0.086159 | | 3 7 | 1 1 | 35 | | -0.086159 | | 5 1 | 1 2 | 7 | | -0.061103 | | 5 1 | 1 3 | 13 | | -0.033947 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.690102 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.690102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.029165 Printed all double excitations greater than 0.197862 ******************************************************************************* -------------------------- 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 0.6243087388 16.9883049579 2 1.2681077140 34.5069662241 3 1.4853749221 40.4191077017 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.409036370892210 @@ 6 2 -197.765237395763847 @@ 6 3 -197.547970187597684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9015 % Double Excitation Contribution : 7.0985 % ||T1||/||T2|| : 3.6177 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 | | 0.955513 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.077969 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.200928 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.063372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5511 % Double Excitation Contribution : 94.4489 % ||T1||/||T2|| : 0.2424 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 | | -0.055706 | | 1 6 | 2 1 | 19 | | 0.070572 | | 5 2 | 1 1 | 7 | | 0.199811 | | 5 2 | 2 1 | 8 | | 0.072378 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.930768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.047122 Printed all double excitations greater than 0.194370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5558 % Double Excitation Contribution : 5.4442 % ||T1||/||T2|| : 4.1675 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 | | 0.864753 | | 1 6 | 2 1 | 19 | | -0.220422 | | 5 2 | 2 1 | 8 | | -0.383144 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.072976 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.091829 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.049405 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.091965 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053336 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.056180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046666 ******************************************************************************* -------------------------- 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 0.5806095437 15.7991893708 2 1.2006183236 32.6704864917 3 1.4343157905 39.0297180531 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.452735565975445 @@ 6 2 -197.832726786167655 @@ 6 3 -197.599029319242845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6522 % Double Excitation Contribution (+/-): 0.1526 % / 1.1952 % ||T1||/||T2|| : 8.5554 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 | | 0.982917 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.075871 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.024349 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.030881 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8163 % Double Excitation Contribution (+/-): 1.4906 % / 86.6931 % ||T1||/||T2|| : 0.3661 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 | | -0.089221 | | 1 6 | 2 1 | 19 | | 0.158759 | | 5 2 | 1 1 | 7 | | 0.260663 | | 5 2 | 2 1 | 8 | | 0.091693 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.895322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.068750 Printed all double excitations greater than 0.187812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1658 % / 0.8989 % ||T1||/||T2|| : 9.6398 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 | | 0.870995 | | 5 2 | 2 1 | 8 | | -0.459920 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.023640 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.035296 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.035002 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.021413 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 ******************************************************************************* -------------------------- 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 0.6243087388 16.9883049579 2 1.2681077140 34.5069662241 3 1.4853749221 40.4191077017 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.409036370892210 @@ 7 2 -197.765237395763847 @@ 7 3 -197.547970187597713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9015 % Double Excitation Contribution : 7.0985 % ||T1||/||T2|| : 3.6177 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 | | 0.955513 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.077969 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.200928 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.063372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5511 % Double Excitation Contribution : 94.4489 % ||T1||/||T2|| : 0.2424 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 | | -0.055706 | | 1 7 | 2 1 | 20 | | 0.070572 | | 5 3 | 1 1 | 8 | | 0.199811 | | 5 3 | 2 1 | 9 | | 0.072378 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.930768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.047122 Printed all double excitations greater than 0.194370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5558 % Double Excitation Contribution : 5.4442 % ||T1||/||T2|| : 4.1675 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 | | 0.864753 | | 1 7 | 2 1 | 20 | | -0.220422 | | 5 3 | 2 1 | 9 | | -0.383144 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.072976 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.091829 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.049405 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.091965 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053336 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.056180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046666 ******************************************************************************* -------------------------- 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 0.5806095437 15.7991893708 2 1.2006183236 32.6704864917 3 1.4343157905 39.0297180531 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.452735565975445 @@ 7 2 -197.832726786167655 @@ 7 3 -197.599029319242845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6522 % Double Excitation Contribution (+/-): 0.1526 % / 1.1952 % ||T1||/||T2|| : 8.5554 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 | | 0.982917 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.075871 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.024349 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.030881 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8163 % Double Excitation Contribution (+/-): 1.4906 % / 86.6931 % ||T1||/||T2|| : 0.3661 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 | | -0.089221 | | 1 7 | 2 1 | 20 | | 0.158759 | | 5 3 | 1 1 | 8 | | 0.260663 | | 5 3 | 2 1 | 9 | | 0.091693 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.895322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.068750 Printed all double excitations greater than 0.187812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1658 % / 0.8989 % ||T1||/||T2|| : 9.6398 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 | | 0.870995 | | 5 3 | 2 1 | 9 | | -0.459920 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.023640 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.035296 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.035002 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.021413 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 ******************************************************************************* -------------------------- 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 1.0103440253 27.4928594572 2 1.3741208982 37.3917317123 3 1.3749303072 37.4137568501 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.023001084402097 @@ 8 2 -197.659224211503414 @@ 8 3 -197.658414802559435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2795 % Double Excitation Contribution : 99.7205 % ||T1||/||T2|| : 0.0529 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 | | 0.033598 | | 3 6 | 1 1 | 10 | | -0.033598 | | 6 3 | 1 1 | 6 | | -0.013868 | | 7 2 | 1 1 | 4 | | 0.013868 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.697102 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010573 Printed all double excitations greater than 0.199720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3783 % Double Excitation Contribution : 2.6217 % ||T1||/||T2|| : 6.0946 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 | | -0.691611 | | 3 6 | 1 1 | 10 | | 0.691611 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.051433 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.051433 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.036643 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.036643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7813 % Double Excitation Contribution : 9.2187 % ||T1||/||T2|| : 3.1381 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 | | 0.668566 | | 3 6 | 1 1 | 10 | | 0.668566 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.175086 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.175086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.190558 Printed all double excitations greater than 0.060725 ******************************************************************************* -------------------------- 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 1.0151789472 27.6244243732 2 1.3316000013 36.2346792481 3 1.3390538759 36.4375094943 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.018166162553655 @@ 8 2 -197.701745108466071 @@ 8 3 -197.694291233843074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2264 % Double Excitation Contribution (+/-): 0.0949 % / 98.6787 % ||T1||/||T2|| : 0.1114 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 | | -0.071717 | | 3 6 | 1 1 | 10 | | -0.071717 | | 6 3 | 1 1 | 6 | | 0.025898 | | 7 2 | 1 1 | 4 | | 0.025898 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.693460 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.693460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.022149 Printed all double excitations greater than 0.198770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1796 % Double Excitation Contribution (+/-): 0.2222 % / 0.5982 % ||T1||/||T2|| : 10.9950 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 | | 0.691530 | | 3 6 | 1 1 | 10 | | 0.691530 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.024594 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.024594 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020893 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8307 % Double Excitation Contribution (+/-): 0.2220 % / 31.9473 % ||T1||/||T2|| : 1.4521 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 | | 0.572742 | | 3 6 | 1 1 | 10 | | -0.572741 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.384524 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.384524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.164719 Printed all double excitations greater than 0.113436 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 : -199.0333451097197894 Iter. 1: Coupled cluster CC3 energy : -199.0388380916515416 Iter. 2: Coupled cluster CC3 energy : -199.0386606824388593 Iter. 3: Coupled cluster CC3 energy : -199.0388651811279601 Iter. 4: Coupled cluster CC3 energy : -199.0388699206300487 Iter. 5: Coupled cluster CC3 energy : -199.0388639112596820 Iter. 6: Coupled cluster CC3 energy : -199.0388639787362024 Iter. 7: Coupled cluster CC3 energy : -199.0388640821115018 Iter. 8: Coupled cluster CC3 energy : -199.0388640822931166 CC3 energy converged to within 0.10D-07 is -199.038864082293 Final 2-norm of the CC vector function: 1.80038139D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0333451097 Total CC3 energy: -199.0388640823 +--------------------------------------------+ ! 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= 1.157747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7517549048 20.4562915459 2 0.7714790536 20.9930129363 3 1.1391783621 30.9986200944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.287109177506494 @@ 1 2 -198.267385028734253 @@ 1 3 -197.899685720206264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2181 % Double Excitation Contribution : 99.7819 % ||T1||/||T2|| : 0.0468 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 | | -0.030606 | | 6 6 | 2 1 | 33 | | -0.010733 | | 7 7 | 1 1 | 34 | | 0.030606 | | 7 7 | 2 1 | 35 | | 0.010733 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.662503 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.662503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.009341 Printed all double excitations greater than 0.199782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3864 % Double Excitation Contribution : 97.6136 % ||T1||/||T2|| : 0.1564 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 | | -0.145746 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.645988 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.645988 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.201958 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.201958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.030896 Printed all double excitations greater than 0.197599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5468 % Double Excitation Contribution : 15.4532 % ||T1||/||T2|| : 2.3391 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 | | 0.909463 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.272792 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.081341 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.136556 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.136556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.183899 Printed all double excitations greater than 0.078621 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= 1.139178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752254 20.469877 2 0.771931 21.005311 3 1.139264 31.000963 Converged root to diff. -0.000086 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.899599612958554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2186 % Double Excitation Contribution : 99.7814 % ||T1||/||T2|| : 0.0468 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 | | -0.030639 | | 6 6 | 2 1 | 33 | | -0.010733 | | 7 7 | 1 1 | 34 | | 0.030639 | | 7 7 | 2 1 | 35 | | 0.010733 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.662423 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.662423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.009350 Printed all double excitations greater than 0.199781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3899 % Double Excitation Contribution : 97.6101 % ||T1||/||T2|| : 0.1565 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 | | -0.145854 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.645915 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.645915 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.202147 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.202147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.030919 Printed all double excitations greater than 0.197596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5730 % Double Excitation Contribution : 15.4270 % ||T1||/||T2|| : 2.3414 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 | | 0.909607 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.272571 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.081304 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.136321 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.136321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.183927 Printed all double excitations greater than 0.078554 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= 0.771931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761310 20.716293 2 0.780155 21.229104 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= 0.780155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761120 20.711135 2 0.779984 21.224437 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= 0.779984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761124 20.711239 2 0.779987 21.224531 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 -198.258876890711065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2245 % Double Excitation Contribution : 99.7755 % ||T1||/||T2|| : 0.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.031096 | | 6 6 | 2 1 | 33 | | -0.010733 | | 7 7 | 1 1 | 34 | | 0.031096 | | 7 7 | 2 1 | 35 | | 0.010733 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661023 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.009477 Printed all double excitations greater than 0.199775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4566 % Double Excitation Contribution : 97.5434 % ||T1||/||T2|| : 0.1587 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 | | -0.147899 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644589 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.644589 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.205500 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.205500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.031347 Printed all double excitations greater than 0.197528 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761555 20.722973 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761546 20.722713 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.277318359773631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2248 % Double Excitation Contribution : 99.7752 % ||T1||/||T2|| : 0.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.031116 | | 6 6 | 2 1 | 33 | | -0.010733 | | 7 7 | 1 1 | 34 | | 0.031116 | | 7 7 | 2 1 | 35 | | 0.010733 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.660972 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.660972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.009483 Printed all double excitations greater than 0.199775 -------------------------- 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= 1.468621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0763827764 29.2898652859 2 1.3896982163 37.8156121002 3 1.4663407031 39.9011602560 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.962481305881141 @@ 1 2 -197.649165865972321 @@ 1 3 -197.572523379148180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7030 % Double Excitation Contribution (+/-): 0.1948 % / 1.1021 % ||T1||/||T2|| : 8.7237 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 | | 0.976001 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6233 % Double Excitation Contribution (+/-): 0.1018 % / 0.2749 % ||T1||/||T2|| : 16.2617 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 | | 0.390072 | | 3 3 | 1 1 | 18 | | 0.390072 | | 6 6 | 1 1 | 32 | | 0.566298 | | 7 7 | 1 1 | 34 | | 0.566298 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.013203 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5070 % Double Excitation Contribution (+/-): 0.1029 % / 0.3901 % ||T1||/||T2|| : 14.2069 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 | | -0.351488 | | 3 3 | 1 1 | 18 | | 0.351488 | | 6 6 | 1 1 | 32 | | -0.611449 | | 7 7 | 1 1 | 34 | | 0.611449 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015219 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.016221 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.016221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014043 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= 1.466341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.076382 29.289852 2 1.389699 37.815630 3 1.466341 39.901173 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.572522908620357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7030 % Double Excitation Contribution (+/-): 0.1948 % / 1.1021 % ||T1||/||T2|| : 8.7237 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 | | 0.976001 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6233 % Double Excitation Contribution (+/-): 0.1018 % / 0.2749 % ||T1||/||T2|| : 16.2617 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 | | 0.390072 | | 3 3 | 1 1 | 18 | | 0.390072 | | 6 6 | 1 1 | 32 | | 0.566298 | | 7 7 | 1 1 | 34 | | 0.566298 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.013203 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5070 % Double Excitation Contribution (+/-): 0.1029 % / 0.3901 % ||T1||/||T2|| : 14.2069 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 | | -0.351488 | | 3 3 | 1 1 | 18 | | 0.351488 | | 6 6 | 1 1 | 32 | | -0.611449 | | 7 7 | 1 1 | 34 | | 0.611449 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015219 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.016221 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.016221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014043 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= 1.389699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.076427 29.291082 2 1.389735 37.816623 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.649128733273415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7050 % Double Excitation Contribution (+/-): 0.1946 % / 1.1004 % ||T1||/||T2|| : 8.7304 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 | | 0.976014 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6237 % Double Excitation Contribution (+/-): 0.1017 % / 0.2746 % ||T1||/||T2|| : 16.2713 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 | | 0.390030 | | 3 3 | 1 1 | 18 | | 0.390030 | | 6 6 | 1 1 | 32 | | 0.566324 | | 7 7 | 1 1 | 34 | | 0.566324 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.013187 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012268 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.076427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.076591 29.295523 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.076591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.076591 29.295524 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 -197.962273354274316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7124 % Double Excitation Contribution (+/-): 0.1937 % / 1.0938 % ||T1||/||T2|| : 8.7558 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 | | 0.976068 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022694 ******************************************************************************* -------------------------- 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= 1.474832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3721357795 10.1263296729 2 1.3072436380 35.5719088895 3 1.3537592224 36.8376623287 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.666728302842586 @@ 2 2 -197.731620444297278 @@ 2 3 -197.685104859887616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1687 % Double Excitation Contribution : 3.8313 % ||T1||/||T2|| : 5.0100 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 | | 0.971681 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053523 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.124080 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9759 % Double Excitation Contribution : 15.0241 % ||T1||/||T2|| : 2.3782 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 | | 0.908786 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.175869 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.094960 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.248562 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.108530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.184365 Printed all double excitations greater than 0.077522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9426 % Double Excitation Contribution : 92.0574 % ||T1||/||T2|| : 0.2937 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 | | 0.130399 | | 5 6 | 2 1 | 18 | | -0.240449 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.360826 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.862768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.056365 Printed all double excitations greater than 0.191893 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= 1.353759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372209 10.128334 2 1.307397 35.576079 3 1.356449 36.910851 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= 1.356449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372208 10.128301 2 1.307395 35.576035 3 1.356390 36.909253 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.682473968952507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1818 % Double Excitation Contribution : 3.8182 % ||T1||/||T2|| : 5.0190 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 | | 0.971759 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053493 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.123714 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7619 % Double Excitation Contribution : 14.2381 % ||T1||/||T2|| : 2.4543 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 | | 0.912938 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.170225 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.095040 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.235911 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.108629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.185215 Printed all double excitations greater than 0.075467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5239 % Double Excitation Contribution : 92.4761 % ||T1||/||T2|| : 0.2852 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 | | 0.129519 | | 5 6 | 2 1 | 18 | | -0.231970 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.363666 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.864182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.054860 Printed all double excitations greater than 0.192329 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= 1.307395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372237 10.129090 2 1.307449 35.577500 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.731414959426019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1869 % Double Excitation Contribution : 3.8131 % ||T1||/||T2|| : 5.0225 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 | | 0.971789 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053483 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.123570 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0482 % Double Excitation Contribution : 13.9518 % ||T1||/||T2|| : 2.4835 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 | | 0.914444 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.168094 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.095040 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.231162 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.108666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074704 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372752 10.143104 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372752 10.143098 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.666112070268753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2677 % Double Excitation Contribution : 3.7323 % ||T1||/||T2|| : 5.0787 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 | | 0.972266 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053269 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.121306 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038638 ******************************************************************************* -------------------------- 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= 1.438371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083837267 8.3915480701 2 1.2799703358 34.8297645856 3 1.3193325832 35.9008658210 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.730480355638917 @@ 2 2 -197.758893746463087 @@ 2 3 -197.719531499136707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9877 % Double Excitation Contribution (+/-): 0.1702 % / 0.8421 % ||T1||/||T2|| : 9.8884 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 | | 0.984062 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.050764 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6569 % Double Excitation Contribution (+/-): 0.3532 % / 2.9900 % ||T1||/||T2|| : 5.3770 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 | | 0.955841 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.084844 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.092288 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.054048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.036569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5042 % Double Excitation Contribution (+/-): 1.5574 % / 80.9384 % ||T1||/||T2|| : 0.4606 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 | | -0.113656 | | 5 6 | 1 1 | 17 | | -0.164305 | | 5 6 | 2 1 | 18 | | 0.349054 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.315985 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.820400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.083676 Printed all double excitations greater than 0.181654 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= 1.319333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308442 8.393139 2 1.280060 34.832202 3 1.321983 35.972998 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= 1.321983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308443 8.393149 2 1.280063 34.832279 3 1.321928 35.971489 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.716936129715265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9909 % Double Excitation Contribution (+/-): 0.1700 % / 0.8392 % ||T1||/||T2|| : 9.9043 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 | | 0.984090 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.050598 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8067 % Double Excitation Contribution (+/-): 0.3522 % / 2.8411 % ||T1||/||T2|| : 5.5060 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 | | 0.956580 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.082059 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.035797 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.086901 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.053848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8974 % Double Excitation Contribution (+/-): 1.5623 % / 81.5402 % ||T1||/||T2|| : 0.4509 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 | | -0.114504 | | 5 6 | 1 1 | 17 | | -0.163351 | | 5 6 | 2 1 | 18 | | 0.340401 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.319930 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.822419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.082213 Printed all double excitations greater than 0.182321 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= 1.280063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308462 8.393678 2 1.280086 34.832919 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.758777838485571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9919 % Double Excitation Contribution (+/-): 0.1699 % / 0.8382 % ||T1||/||T2|| : 9.9092 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 | | 0.984100 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.050544 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8535 % Double Excitation Contribution (+/-): 0.3520 % / 2.7945 % ||T1||/||T2|| : 5.5481 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 | | 0.956813 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.081137 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.035789 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.085170 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.053790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308904 8.405706 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308904 8.405707 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 -198.729960007875263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0123 % Double Excitation Contribution (+/-): 0.1683 % / 0.8194 % ||T1||/||T2|| : 10.0120 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 | | 0.984281 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.049496 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019877 ******************************************************************************* -------------------------- 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= 1.474832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3721357795 10.1263296729 2 1.3072436380 35.5719088895 3 1.3537592224 36.8376623287 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.666728302842614 @@ 3 2 -197.731620444297278 @@ 3 3 -197.685104859887616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1687 % Double Excitation Contribution : 3.8313 % ||T1||/||T2|| : 5.0100 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 | | 0.971681 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053523 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.124080 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9759 % Double Excitation Contribution : 15.0241 % ||T1||/||T2|| : 2.3782 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 | | 0.908786 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.094960 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.175869 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.248562 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.108530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.184365 Printed all double excitations greater than 0.077522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9426 % Double Excitation Contribution : 92.0574 % ||T1||/||T2|| : 0.2937 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 | | 0.130399 | | 5 7 | 2 1 | 19 | | -0.240449 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.360826 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.862768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.056365 Printed all double excitations greater than 0.191893 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= 1.353759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372209 10.128334 2 1.307397 35.576079 3 1.356449 36.910851 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= 1.356449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372208 10.128301 2 1.307395 35.576035 3 1.356390 36.909253 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.682473968952507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1818 % Double Excitation Contribution : 3.8182 % ||T1||/||T2|| : 5.0190 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 | | 0.971759 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053493 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.123714 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7619 % Double Excitation Contribution : 14.2381 % ||T1||/||T2|| : 2.4543 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 | | 0.912938 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.095040 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.170225 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.235911 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.108629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.185215 Printed all double excitations greater than 0.075467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5239 % Double Excitation Contribution : 92.4761 % ||T1||/||T2|| : 0.2852 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 | | 0.129519 | | 5 7 | 2 1 | 19 | | -0.231970 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.363666 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.864182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.054860 Printed all double excitations greater than 0.192329 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= 1.307395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372237 10.129090 2 1.307449 35.577500 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.731414959426019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1869 % Double Excitation Contribution : 3.8131 % ||T1||/||T2|| : 5.0225 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 | | 0.971789 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053483 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.123570 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0482 % Double Excitation Contribution : 13.9518 % ||T1||/||T2|| : 2.4835 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 | | 0.914444 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.095040 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.168094 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.231162 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.108666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185524 Printed all double excitations greater than 0.074704 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372752 10.143104 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372752 10.143098 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.666112070268753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2677 % Double Excitation Contribution : 3.7323 % ||T1||/||T2|| : 5.0787 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 | | 0.972266 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053269 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.121306 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038638 ******************************************************************************* -------------------------- 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= 1.438371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083837267 8.3915480701 2 1.2799703358 34.8297645856 3 1.3193325832 35.9008658210 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.730480355638917 @@ 3 2 -197.758893746463087 @@ 3 3 -197.719531499136707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9877 % Double Excitation Contribution (+/-): 0.1702 % / 0.8421 % ||T1||/||T2|| : 9.8884 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 | | 0.984062 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.050764 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6569 % Double Excitation Contribution (+/-): 0.3532 % / 2.9900 % ||T1||/||T2|| : 5.3770 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 | | 0.955841 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.084844 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.092288 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.054048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.036569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5042 % Double Excitation Contribution (+/-): 1.5574 % / 80.9384 % ||T1||/||T2|| : 0.4606 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 | | -0.113656 | | 5 7 | 1 1 | 18 | | -0.164305 | | 5 7 | 2 1 | 19 | | 0.349054 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.315985 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.820400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.083676 Printed all double excitations greater than 0.181654 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= 1.319333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308442 8.393139 2 1.280060 34.832202 3 1.321983 35.972998 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= 1.321983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308443 8.393149 2 1.280063 34.832279 3 1.321928 35.971489 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.716936129715265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9909 % Double Excitation Contribution (+/-): 0.1700 % / 0.8392 % ||T1||/||T2|| : 9.9043 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 | | 0.984090 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.050598 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8067 % Double Excitation Contribution (+/-): 0.3522 % / 2.8411 % ||T1||/||T2|| : 5.5060 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 | | 0.956580 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.035797 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.082059 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.086901 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.053848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8974 % Double Excitation Contribution (+/-): 1.5623 % / 81.5402 % ||T1||/||T2|| : 0.4509 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 | | -0.114504 | | 5 7 | 1 1 | 18 | | -0.163351 | | 5 7 | 2 1 | 19 | | 0.340401 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.319930 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.822419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.082213 Printed all double excitations greater than 0.182321 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= 1.280063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308462 8.393678 2 1.280086 34.832919 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.758777838485571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9919 % Double Excitation Contribution (+/-): 0.1699 % / 0.8382 % ||T1||/||T2|| : 9.9092 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 | | 0.984100 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.050544 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8535 % Double Excitation Contribution (+/-): 0.3520 % / 2.7945 % ||T1||/||T2|| : 5.5481 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 | | 0.956813 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.035789 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.081137 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.085170 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.053790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308904 8.405706 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308904 8.405707 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 -198.729960007875263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0123 % Double Excitation Contribution (+/-): 0.1683 % / 0.8194 % ||T1||/||T2|| : 10.0120 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 | | 0.984281 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.049496 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019877 ******************************************************************************* -------------------------- 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= 1.531001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7407162096 20.1559133690 2 1.3846750075 37.6789236339 3 1.5208769247 41.3851663349 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.298147872728606 @@ 4 2 -197.654189074835472 @@ 4 3 -197.517987157564306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1083 % Double Excitation Contribution : 99.8917 % ||T1||/||T2|| : 0.0329 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 | | -0.021533 | | 6 7 | 2 1 | 13 | | -0.007694 | | 7 6 | 1 1 | 10 | | -0.021533 | | 7 6 | 2 1 | 11 | | -0.007694 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.952349 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.252168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006583 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3263 % Double Excitation Contribution : 98.6737 % ||T1||/||T2|| : 0.1159 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 | | 0.068206 | | 3 2 | 1 1 | 4 | | 0.068206 | | 6 7 | 1 1 | 12 | | 0.043242 | | 7 6 | 1 1 | 10 | | 0.043242 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.245268 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.944693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.023033 Printed all double excitations greater than 0.198669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0547 % Double Excitation Contribution : 1.9453 % ||T1||/||T2|| : 7.0996 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 | | 0.276882 | | 3 2 | 1 1 | 4 | | -0.276882 | | 6 7 | 1 1 | 12 | | 0.643107 | | 7 6 | 1 1 | 10 | | -0.643107 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040449 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040449 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028628 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027895 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= 1.520877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741044 20.164838 2 1.385161 37.692147 3 1.520878 41.385188 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.517986345429307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1084 % Double Excitation Contribution : 99.8916 % ||T1||/||T2|| : 0.0329 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 | | -0.021545 | | 6 7 | 2 1 | 13 | | -0.007694 | | 7 6 | 1 1 | 10 | | -0.021545 | | 7 6 | 2 1 | 11 | | -0.007694 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.952273 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.252437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006586 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3353 % Double Excitation Contribution : 98.6647 % ||T1||/||T2|| : 0.1163 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 | | 0.068400 | | 3 2 | 1 1 | 4 | | 0.068400 | | 6 7 | 1 1 | 12 | | 0.043453 | | 7 6 | 1 1 | 10 | | 0.043453 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.245487 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.944565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.023111 Printed all double excitations greater than 0.198660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0547 % Double Excitation Contribution : 1.9453 % ||T1||/||T2|| : 7.0996 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 | | 0.276882 | | 3 2 | 1 1 | 4 | | -0.276882 | | 6 7 | 1 1 | 12 | | 0.643107 | | 7 6 | 1 1 | 10 | | -0.643107 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040449 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040449 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028628 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027895 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= 1.385161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745277 20.280009 2 1.391413 37.862262 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= 1.391413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745088 20.274877 2 1.391135 37.854710 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= 1.391135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745096 20.275106 2 1.391147 37.855046 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.647716688835743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1098 % Double Excitation Contribution : 99.8902 % ||T1||/||T2|| : 0.0332 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 | | -0.021696 | | 6 7 | 2 1 | 13 | | -0.007693 | | 7 6 | 1 1 | 10 | | -0.021696 | | 7 6 | 2 1 | 11 | | -0.007693 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.951346 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.255714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006628 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4588 % Double Excitation Contribution : 98.5412 % ||T1||/||T2|| : 0.1217 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 | | 0.070805 | | 3 2 | 1 1 | 4 | | 0.070805 | | 6 7 | 1 1 | 12 | | 0.046590 | | 7 6 | 1 1 | 10 | | 0.046590 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.248116 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.942942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.024156 Printed all double excitations greater than 0.198536 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761917 20.732804 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761537 20.722467 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761545 20.722701 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.277318796698182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1155 % Double Excitation Contribution : 99.8845 % ||T1||/||T2|| : 0.0340 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 | | -0.022303 | | 6 7 | 2 1 | 13 | | -0.007697 | | 7 6 | 1 1 | 10 | | -0.022303 | | 7 6 | 2 1 | 11 | | -0.007697 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.947756 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.268033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.006798 Printed all double excitations greater than 0.199884 ******************************************************************************* -------------------------- 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= 1.496757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7067347203 19.2312300094 2 1.3187478608 35.8849547173 3 1.4663259840 39.9007597279 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.332129361964490 @@ 4 2 -197.720116221456493 @@ 4 3 -197.572538098285804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4075 % Double Excitation Contribution (+/-): 0.0904 % / 99.5021 % ||T1||/||T2|| : 0.0640 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 | | -0.041993 | | 6 7 | 2 1 | 13 | | -0.015539 | | 7 6 | 1 1 | 10 | | 0.041993 | | 7 6 | 2 1 | 11 | | 0.015539 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.965163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.012767 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1205 % Double Excitation Contribution (+/-): 0.1076 % / 96.7719 % ||T1||/||T2|| : 0.1795 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 | | 0.110289 | | 3 2 | 1 1 | 4 | | -0.110289 | | 6 7 | 1 1 | 12 | | 0.055114 | | 7 6 | 1 1 | 10 | | -0.055114 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.950063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.035330 Printed all double excitations greater than 0.196855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.1030 % / 0.3903 % ||T1||/||T2|| : 14.2028 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 | | 0.351539 | | 3 2 | 1 1 | 4 | | 0.351539 | | 6 7 | 1 1 | 12 | | 0.611419 | | 7 6 | 1 1 | 10 | | 0.611419 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.016230 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.016230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 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= 1.466326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707820 19.260757 2 1.320144 35.922944 3 1.466343 39.901217 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.572521289887192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4090 % Double Excitation Contribution (+/-): 0.0904 % / 99.5006 % ||T1||/||T2|| : 0.0641 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 | | -0.042077 | | 6 7 | 2 1 | 13 | | -0.015539 | | 7 6 | 1 1 | 10 | | 0.042077 | | 7 6 | 2 1 | 11 | | 0.015539 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.964953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.012790 Printed all double excitations greater than 0.199591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1721 % Double Excitation Contribution (+/-): 0.1076 % / 96.7203 % ||T1||/||T2|| : 0.1810 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 | | 0.111041 | | 3 2 | 1 1 | 4 | | -0.111041 | | 6 7 | 1 1 | 12 | | 0.055935 | | 7 6 | 1 1 | 10 | | -0.055935 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.949584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.035621 Printed all double excitations greater than 0.196802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5070 % Double Excitation Contribution (+/-): 0.1028 % / 0.3901 % ||T1||/||T2|| : 14.2073 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 | | 0.351512 | | 3 2 | 1 1 | 4 | | 0.351512 | | 6 7 | 1 1 | 12 | | 0.611436 | | 7 6 | 1 1 | 10 | | 0.611436 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.016220 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.016220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014042 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= 1.320144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712789 19.395985 2 1.326536 36.096877 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= 1.326536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712580 19.390284 2 1.326268 36.089583 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= 1.326268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712589 19.390522 2 1.326279 36.089880 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.712585353511855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4155 % Double Excitation Contribution (+/-): 0.0904 % / 99.4941 % ||T1||/||T2|| : 0.0646 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 | | -0.042452 | | 6 7 | 2 1 | 13 | | -0.015545 | | 7 6 | 1 1 | 10 | | 0.042452 | | 7 6 | 2 1 | 11 | | 0.015545 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.964030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.012892 Printed all double excitations greater than 0.199584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.0899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4123 % Double Excitation Contribution (+/-): 0.1075 % / 96.4803 % ||T1||/||T2|| : 0.1880 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 | | 0.114385 | | 3 2 | 1 1 | 4 | | -0.114385 | | 6 7 | 1 1 | 12 | | 0.059782 | | 7 6 | 1 1 | 10 | | -0.059782 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.947416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.036945 Printed all double excitations greater than 0.196558 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729968 19.863442 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729539 19.851780 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729550 19.852067 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.309314034249354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4391 % Double Excitation Contribution (+/-): 0.0905 % / 99.4704 % ||T1||/||T2|| : 0.0664 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 | | -0.043774 | | 6 7 | 2 1 | 13 | | -0.015571 | | 7 6 | 1 1 | 10 | | 0.043774 | | 7 6 | 2 1 | 11 | | 0.015571 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.960808 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.206617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.013252 Printed all double excitations greater than 0.199560 ******************************************************************************* -------------------------- 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= 1.411136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8087898964 22.0082926161 2 1.2228320345 33.2749523147 3 1.2570190724 34.2052289376 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.230074185893727 @@ 5 2 -197.816032047806061 @@ 5 3 -197.781845009920431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9658 % Double Excitation Contribution : 4.0342 % ||T1||/||T2|| : 4.8773 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 | | 0.951279 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.134844 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5431 % Double Excitation Contribution : 98.4569 % ||T1||/||T2|| : 0.1252 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 | | -0.082637 | | 3 7 | 1 1 | 35 | | 0.082637 | | 6 2 | 1 1 | 19 | | -0.028097 | | 7 3 | 1 1 | 21 | | 0.028097 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.688404 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.688404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.024844 Printed all double excitations greater than 0.198451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0375 % Double Excitation Contribution : 89.9625 % ||T1||/||T2|| : 0.3340 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 | | 0.105564 | | 3 7 | 1 1 | 35 | | 0.105564 | | 5 1 | 1 2 | 7 | | -0.273526 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.646488 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.646488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.063364 Printed all double excitations greater than 0.189697 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= 1.257019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809201 22.019469 2 1.231013 33.497577 3 1.263924 34.393110 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= 1.263924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809183 22.019003 2 1.230662 33.488020 3 1.263628 34.385062 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= 1.263628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809184 22.019023 2 1.230677 33.488429 3 1.263641 34.385408 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.775223556442427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9779 % Double Excitation Contribution : 4.0221 % ||T1||/||T2|| : 4.8850 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 | | 0.951250 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.134526 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7393 % Double Excitation Contribution : 98.2607 % ||T1||/||T2|| : 0.1330 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 | | -0.088072 | | 3 7 | 1 1 | 35 | | 0.088072 | | 6 2 | 1 1 | 19 | | -0.029030 | | 7 3 | 1 1 | 21 | | 0.029030 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687429 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.026376 Printed all double excitations greater than 0.198253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4495 % Double Excitation Contribution : 89.5505 % ||T1||/||T2|| : 0.3416 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 | | 0.109068 | | 3 7 | 1 1 | 35 | | 0.109068 | | 5 1 | 1 2 | 7 | | -0.278119 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.644668 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.644668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.064651 Printed all double excitations greater than 0.189262 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= 1.230677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809268 22.021309 2 1.232340 33.533690 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= 1.232340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809264 22.021198 2 1.232257 33.531427 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.806606782608668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9799 % Double Excitation Contribution : 4.0201 % ||T1||/||T2|| : 4.8862 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 | | 0.951248 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.134477 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7842 % Double Excitation Contribution : 98.2158 % ||T1||/||T2|| : 0.1348 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 | | -0.089267 | | 3 7 | 1 1 | 35 | | 0.089267 | | 6 2 | 1 1 | 19 | | -0.029249 | | 7 3 | 1 1 | 21 | | 0.029249 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687207 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.026715 Printed all double excitations greater than 0.198208 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.809264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810237 22.047682 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810235 22.047629 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.228628609882804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0111 % Double Excitation Contribution : 3.9889 % ||T1||/||T2|| : 4.9061 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 | | 0.951193 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.133646 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.049760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039945 ******************************************************************************* -------------------------- 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= 1.018636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5751017640 15.6493150592 2 0.9107060148 24.7815712705 3 0.9149385713 24.8967449919 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.463762318323688 @@ 5 2 -198.128158067512487 @@ 5 3 -198.123925511003989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4322 % Double Excitation Contribution (+/-): 0.1155 % / 0.4522 % ||T1||/||T2|| : 13.2336 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 | | 0.983326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017361 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7392 % Double Excitation Contribution (+/-): 0.0957 % / 99.1651 % ||T1||/||T2|| : 0.0863 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 | | 0.053280 | | 3 7 | 1 1 | 35 | | -0.053280 | | 6 2 | 1 1 | 19 | | -0.023914 | | 7 3 | 1 1 | 21 | | 0.023914 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.694684 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.694684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017196 Printed all double excitations greater than 0.199259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2491 % Double Excitation Contribution (+/-): 0.0931 % / 98.6578 % ||T1||/||T2|| : 0.1125 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 | | -0.060472 | | 3 7 | 1 1 | 35 | | -0.060472 | | 5 1 | 1 2 | 7 | | -0.043707 | | 5 1 | 1 3 | 13 | | -0.042109 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.692765 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.692765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.022352 Printed all double excitations greater than 0.198747 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575199 15.651959 2 0.912450 24.829033 3 0.916668 24.943816 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575198 15.651926 2 0.912422 24.828262 3 0.916640 24.943054 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.122223671335803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.1154 % / 0.4518 % ||T1||/||T2|| : 13.2404 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 | | 0.983332 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017349 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7455 % Double Excitation Contribution (+/-): 0.0956 % / 99.1589 % ||T1||/||T2|| : 0.0867 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 | | 0.053550 | | 3 7 | 1 1 | 35 | | -0.053550 | | 6 2 | 1 1 | 19 | | -0.023957 | | 7 3 | 1 1 | 21 | | 0.023957 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.694668 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.694668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017268 Printed all double excitations greater than 0.199253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2579 % Double Excitation Contribution (+/-): 0.0931 % / 98.6490 % ||T1||/||T2|| : 0.1129 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 | | -0.060802 | | 3 7 | 1 1 | 35 | | -0.060802 | | 5 1 | 1 2 | 7 | | -0.043955 | | 5 1 | 1 3 | 13 | | -0.041918 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.692740 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.692740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.022432 Printed all double excitations greater than 0.198738 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= 0.912422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575201 15.652008 2 0.912491 24.830154 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.126372687395133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.1154 % / 0.4518 % ||T1||/||T2|| : 13.2404 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 | | 0.983332 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017349 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7455 % Double Excitation Contribution (+/-): 0.0956 % / 99.1589 % ||T1||/||T2|| : 0.0867 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 | | 0.053550 | | 3 7 | 1 1 | 35 | | -0.053550 | | 6 2 | 1 1 | 19 | | -0.023957 | | 7 3 | 1 1 | 21 | | 0.023957 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.694668 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.694668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017268 Printed all double excitations greater than 0.199253 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575491 15.659918 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575491 15.659914 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 -198.463372831311830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4346 % Double Excitation Contribution (+/-): 0.1152 % / 0.4502 % ||T1||/||T2|| : 13.2615 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 | | 0.983355 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017310 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015039 ******************************************************************************* -------------------------- 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= 1.485375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6193458623 16.8532582192 2 1.1423462383 31.0848223908 3 1.4789345894 40.2438573347 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.419518219944649 @@ 6 2 -197.896517844007604 @@ 6 3 -197.559929492851381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1600 % Double Excitation Contribution : 9.8400 % ||T1||/||T2|| : 3.0270 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 | | 0.940946 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082757 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.253349 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.067121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189905 Printed all double excitations greater than 0.062737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1410 % Double Excitation Contribution : 93.8590 % ||T1||/||T2|| : 0.2558 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 | | 0.054600 | | 5 2 | 1 1 | 7 | | 0.231630 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.933812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.049562 Printed all double excitations greater than 0.193762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1407 % Double Excitation Contribution : 7.8593 % ||T1||/||T2|| : 3.4240 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 | | 0.847539 | | 1 6 | 2 1 | 19 | | -0.254180 | | 5 2 | 2 1 | 8 | | -0.369998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.119389 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.057617 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.133901 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.070311 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.063518 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.066152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056069 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= 1.478935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619353 16.853452 2 1.142513 31.089369 3 1.478944 40.244105 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.559920376494148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1643 % Double Excitation Contribution : 9.8357 % ||T1||/||T2|| : 3.0277 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 | | 0.940968 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082760 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.253264 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.067126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189910 Printed all double excitations greater than 0.062724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1402 % Double Excitation Contribution : 93.8598 % ||T1||/||T2|| : 0.2558 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 | | 0.054614 | | 5 2 | 1 1 | 7 | | 0.231600 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.933808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.049559 Printed all double excitations greater than 0.193763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1405 % Double Excitation Contribution : 7.8595 % ||T1||/||T2|| : 3.4239 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 | | 0.847539 | | 1 6 | 2 1 | 19 | | -0.254179 | | 5 2 | 2 1 | 8 | | -0.369998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.119386 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.057616 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.133902 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.070312 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.063518 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.066152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056070 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= 1.142513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619742 16.864049 2 1.150613 31.309767 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= 1.150613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619734 16.863833 2 1.150431 31.304829 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= 1.150431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619735 16.863838 2 1.150435 31.304941 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.888428649595710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3860 % Double Excitation Contribution : 9.6140 % ||T1||/||T2|| : 3.0662 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 | | 0.942162 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082526 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.249343 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190143 Printed all double excitations greater than 0.062013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1002 % Double Excitation Contribution : 93.8998 % ||T1||/||T2|| : 0.2549 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 | | 0.055300 | | 5 2 | 1 1 | 7 | | 0.230021 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.933376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.049397 Printed all double excitations greater than 0.193804 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620286 16.878845 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620286 16.878833 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.418578376041665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6715 % Double Excitation Contribution : 9.3285 % ||T1||/||T2|| : 3.1177 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 | | 0.943697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082200 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.244205 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061085 ******************************************************************************* -------------------------- 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= 1.434316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5784036974 15.7391652391 2 1.0688005188 29.0835415608 3 1.4302647939 38.9194848291 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.460460384869435 @@ 6 2 -197.970063563495302 @@ 6 3 -197.608599288383516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1893 % Double Excitation Contribution (+/-): 0.1562 % / 1.6545 % ||T1||/||T2|| : 7.3640 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 | | 0.980168 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.098611 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027668 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9322 % Double Excitation Contribution (+/-): 1.3950 % / 86.6728 % ||T1||/||T2|| : 0.3681 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 | | 0.119406 | | 5 2 | 1 1 | 7 | | 0.306435 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.902653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069086 Printed all double excitations greater than 0.187689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6393 % Double Excitation Contribution (+/-): 0.2067 % / 1.1540 % ||T1||/||T2|| : 8.5143 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 | | 0.868990 | | 5 2 | 2 1 | 8 | | -0.459571 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.045471 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.042782 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027119 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.023940 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.029299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023329 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= 1.430265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578404 15.739182 2 1.068913 29.086609 3 1.430265 38.919492 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.608599038538557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1898 % Double Excitation Contribution (+/-): 0.1562 % / 1.6540 % ||T1||/||T2|| : 7.3650 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 | | 0.980170 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.098587 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027667 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9318 % Double Excitation Contribution (+/-): 1.3951 % / 86.6730 % ||T1||/||T2|| : 0.3681 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 | | 0.119423 | | 5 2 | 1 1 | 7 | | 0.306412 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.902648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069085 Printed all double excitations greater than 0.187689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6393 % Double Excitation Contribution (+/-): 0.2067 % / 1.1540 % ||T1||/||T2|| : 8.5143 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 | | 0.868990 | | 5 2 | 2 1 | 8 | | -0.459572 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.045470 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.042782 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027120 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.023940 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.029299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023330 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= 1.068913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578642 15.745637 2 1.078154 29.338061 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= 1.078154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578640 15.745591 2 1.077936 29.332126 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= 1.077936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578640 15.745590 2 1.077941 29.332264 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.960923195642124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution (+/-): 0.1559 % / 1.6109 % ||T1||/||T2|| : 7.4566 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 | | 0.980432 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.096631 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027419 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9156 % Double Excitation Contribution (+/-): 1.4062 % / 86.6783 % ||T1||/||T2|| : 0.3678 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 | | 0.121540 | | 5 2 | 1 1 | 7 | | 0.304218 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.901944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.069038 Printed all double excitations greater than 0.187707 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578942 15.753811 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578942 15.753815 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 -198.459922005416558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2813 % Double Excitation Contribution (+/-): 0.1556 % / 1.5631 % ||T1||/||T2|| : 7.5619 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 | | 0.980726 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.094423 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027147 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026220 ******************************************************************************* -------------------------- 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= 1.485375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6193458623 16.8532582192 2 1.1423462383 31.0848223908 3 1.4789345894 40.2438573347 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.419518219944649 @@ 7 2 -197.896517844007604 @@ 7 3 -197.559929492851381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1600 % Double Excitation Contribution : 9.8400 % ||T1||/||T2|| : 3.0270 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 | | 0.940946 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082757 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.253349 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.067121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189905 Printed all double excitations greater than 0.062737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1410 % Double Excitation Contribution : 93.8590 % ||T1||/||T2|| : 0.2558 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 | | 0.054600 | | 5 3 | 1 1 | 8 | | 0.231630 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.933812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.049562 Printed all double excitations greater than 0.193762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1407 % Double Excitation Contribution : 7.8593 % ||T1||/||T2|| : 3.4240 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 | | 0.847539 | | 1 7 | 2 1 | 20 | | -0.254180 | | 5 3 | 2 1 | 9 | | -0.369998 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.119389 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.057617 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.133901 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.070311 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.063518 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.066152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056069 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= 1.478935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619353 16.853452 2 1.142513 31.089369 3 1.478944 40.244105 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.559920376494148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1643 % Double Excitation Contribution : 9.8357 % ||T1||/||T2|| : 3.0277 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 | | 0.940968 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082760 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.253264 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.067126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189910 Printed all double excitations greater than 0.062724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1402 % Double Excitation Contribution : 93.8598 % ||T1||/||T2|| : 0.2558 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 | | 0.054614 | | 5 3 | 1 1 | 8 | | 0.231600 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.933808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.049559 Printed all double excitations greater than 0.193763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1405 % Double Excitation Contribution : 7.8595 % ||T1||/||T2|| : 3.4239 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 | | 0.847539 | | 1 7 | 2 1 | 20 | | -0.254179 | | 5 3 | 2 1 | 9 | | -0.369998 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.119386 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.057616 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.133902 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.070312 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.063518 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.066152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056070 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= 1.142513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619742 16.864049 2 1.150613 31.309767 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= 1.150613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619734 16.863833 2 1.150431 31.304829 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= 1.150431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619735 16.863838 2 1.150435 31.304941 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.888428649595710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3860 % Double Excitation Contribution : 9.6140 % ||T1||/||T2|| : 3.0662 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 | | 0.942162 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082526 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.249343 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190143 Printed all double excitations greater than 0.062013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1002 % Double Excitation Contribution : 93.8998 % ||T1||/||T2|| : 0.2549 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 | | 0.055300 | | 5 3 | 1 1 | 8 | | 0.230021 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.933376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.049397 Printed all double excitations greater than 0.193804 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620286 16.878845 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620286 16.878833 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.418578376041665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6715 % Double Excitation Contribution : 9.3285 % ||T1||/||T2|| : 3.1177 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 | | 0.943697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082200 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.244205 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061085 ******************************************************************************* -------------------------- 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= 1.434316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5784036974 15.7391652391 2 1.0688005188 29.0835415608 3 1.4302647939 38.9194848291 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.460460384869435 @@ 7 2 -197.970063563495330 @@ 7 3 -197.608599288383516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1893 % Double Excitation Contribution (+/-): 0.1562 % / 1.6545 % ||T1||/||T2|| : 7.3640 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 | | 0.980168 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.098611 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027668 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9322 % Double Excitation Contribution (+/-): 1.3950 % / 86.6728 % ||T1||/||T2|| : 0.3681 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 | | 0.119406 | | 5 3 | 1 1 | 8 | | 0.306435 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.902653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069086 Printed all double excitations greater than 0.187689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6393 % Double Excitation Contribution (+/-): 0.2067 % / 1.1540 % ||T1||/||T2|| : 8.5143 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 | | 0.868990 | | 5 3 | 2 1 | 9 | | -0.459571 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.045471 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.042782 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027119 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.023940 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.029299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023329 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= 1.430265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578404 15.739182 2 1.068913 29.086609 3 1.430265 38.919492 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.608599038538557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1898 % Double Excitation Contribution (+/-): 0.1562 % / 1.6540 % ||T1||/||T2|| : 7.3650 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 | | 0.980170 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.098587 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027667 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9318 % Double Excitation Contribution (+/-): 1.3951 % / 86.6730 % ||T1||/||T2|| : 0.3681 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 | | 0.119423 | | 5 3 | 1 1 | 8 | | 0.306412 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.902648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069085 Printed all double excitations greater than 0.187689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6393 % Double Excitation Contribution (+/-): 0.2067 % / 1.1540 % ||T1||/||T2|| : 8.5143 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 | | 0.868990 | | 5 3 | 2 1 | 9 | | -0.459572 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.045470 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.042782 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027120 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.023940 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.029299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023330 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= 1.068913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578642 15.745637 2 1.078154 29.338061 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= 1.078154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578640 15.745591 2 1.077936 29.332126 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= 1.077936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578640 15.745590 2 1.077941 29.332264 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.960923195642124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution (+/-): 0.1559 % / 1.6109 % ||T1||/||T2|| : 7.4566 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 | | 0.980432 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.096631 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027419 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9156 % Double Excitation Contribution (+/-): 1.4062 % / 86.6783 % ||T1||/||T2|| : 0.3678 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 | | 0.121540 | | 5 3 | 1 1 | 8 | | 0.304218 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.901944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.069038 Printed all double excitations greater than 0.187707 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578942 15.753811 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578942 15.753815 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 -198.459922005416558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2813 % Double Excitation Contribution (+/-): 0.1556 % / 1.5631 % ||T1||/||T2|| : 7.5619 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 | | 0.980726 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.094423 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027147 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026220 ******************************************************************************* -------------------------- 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= 1.374930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8986829473 24.4544069606 2 1.2248208926 33.3290718982 3 1.3732684678 37.3685359000 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.140181135042326 @@ 8 2 -197.814043189644707 @@ 8 3 -197.665595614518423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1685 % Double Excitation Contribution : 99.8315 % ||T1||/||T2|| : 0.0411 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 | | 0.024956 | | 3 6 | 1 1 | 10 | | -0.024956 | | 6 3 | 1 1 | 6 | | -0.012308 | | 7 2 | 1 1 | 4 | | 0.012308 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696986 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008210 Printed all double excitations greater than 0.199831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5899 % Double Excitation Contribution : 98.4101 % ||T1||/||T2|| : 0.1271 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 | | -0.083963 | | 3 6 | 1 1 | 10 | | -0.083963 | | 6 3 | 1 1 | 6 | | -0.028331 | | 7 2 | 1 1 | 4 | | -0.028331 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.688167 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.688167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.025218 Printed all double excitations greater than 0.198404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0777 % Double Excitation Contribution : 2.9223 % ||T1||/||T2|| : 5.7637 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 | | -0.689725 | | 3 6 | 1 1 | 10 | | 0.689725 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.058132 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.058132 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.042313 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.042313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034189 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= 1.373268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898716 24.455299 2 1.224911 33.331528 3 1.373268 37.368511 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.665596518305790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1685 % Double Excitation Contribution : 99.8315 % ||T1||/||T2|| : 0.0411 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 | | 0.024959 | | 3 6 | 1 1 | 10 | | -0.024959 | | 6 3 | 1 1 | 6 | | -0.012307 | | 7 2 | 1 1 | 4 | | 0.012307 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696986 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008211 Printed all double excitations greater than 0.199831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5899 % Double Excitation Contribution : 98.4101 % ||T1||/||T2|| : 0.1271 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 | | -0.083963 | | 3 6 | 1 1 | 10 | | -0.083963 | | 6 3 | 1 1 | 6 | | -0.028331 | | 7 2 | 1 1 | 4 | | -0.028331 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.688167 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.688167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.025218 Printed all double excitations greater than 0.198404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0777 % Double Excitation Contribution : 2.9223 % ||T1||/||T2|| : 5.7636 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 | | -0.689725 | | 3 6 | 1 1 | 10 | | 0.689725 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.058132 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.058132 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.042313 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.042313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034189 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= 1.224911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901559 24.532678 2 1.232628 33.541524 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= 1.232628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901415 24.528758 2 1.232243 33.531032 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= 1.232243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901422 24.528954 2 1.232262 33.531557 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.806602006892831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1709 % Double Excitation Contribution : 99.8291 % ||T1||/||T2|| : 0.0414 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 | | 0.025164 | | 3 6 | 1 1 | 10 | | -0.025164 | | 6 3 | 1 1 | 6 | | -0.012358 | | 7 2 | 1 1 | 4 | | 0.012358 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696987 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008267 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7826 % Double Excitation Contribution : 98.2174 % ||T1||/||T2|| : 0.1347 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 | | -0.089228 | | 3 6 | 1 1 | 10 | | -0.089228 | | 6 3 | 1 1 | 6 | | -0.029228 | | 7 2 | 1 1 | 4 | | -0.029228 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.687218 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.687218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.026703 Printed all double excitations greater than 0.198209 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.907253 24.687605 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.907253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.907156 24.684965 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.131708280121984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1756 % Double Excitation Contribution : 99.8244 % ||T1||/||T2|| : 0.0419 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 | | 0.025583 | | 3 6 | 1 1 | 10 | | -0.025583 | | 6 3 | 1 1 | 6 | | -0.012440 | | 7 2 | 1 1 | 4 | | 0.012440 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696987 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008381 Printed all double excitations greater than 0.199824 ******************************************************************************* -------------------------- 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= 1.339054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9048931834 24.6233960829 2 1.1330670479 30.8323227764 3 1.3304401850 36.2031190413 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.133970898879170 @@ 8 2 -197.905797034379816 @@ 8 3 -197.708423897334683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7172 % Double Excitation Contribution (+/-): 0.0959 % / 99.1868 % ||T1||/||T2|| : 0.0850 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 | | -0.052312 | | 3 6 | 1 1 | 10 | | -0.052312 | | 6 3 | 1 1 | 6 | | 0.023779 | | 7 2 | 1 1 | 4 | | 0.023779 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694743 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.016938 Printed all double excitations greater than 0.199281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8433 % Double Excitation Contribution (+/-): 0.1113 % / 97.0454 % ||T1||/||T2|| : 0.1711 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 | | -0.108383 | | 3 6 | 1 1 | 10 | | 0.108383 | | 6 3 | 1 1 | 6 | | -0.045934 | | 7 2 | 1 1 | 4 | | 0.045934 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683984 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.033724 Printed all double excitations greater than 0.197136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.2690 % / 0.6585 % ||T1||/||T2|| : 10.3353 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 | | 0.690107 | | 3 6 | 1 1 | 10 | | 0.690107 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.027692 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.027692 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.023774 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019261 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= 1.330440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.905058 24.627878 2 1.133548 30.845410 3 1.330434 36.202939 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.708430514247141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7178 % Double Excitation Contribution (+/-): 0.0959 % / 99.1863 % ||T1||/||T2|| : 0.0850 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 | | -0.052340 | | 3 6 | 1 1 | 10 | | -0.052340 | | 6 3 | 1 1 | 6 | | 0.023773 | | 7 2 | 1 1 | 4 | | 0.023773 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694741 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.016944 Printed all double excitations greater than 0.199281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8576 % Double Excitation Contribution (+/-): 0.1114 % / 97.0310 % ||T1||/||T2|| : 0.1715 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 | | -0.108685 | | 3 6 | 1 1 | 10 | | 0.108685 | | 6 3 | 1 1 | 6 | | -0.046003 | | 7 2 | 1 1 | 4 | | 0.046003 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683915 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.033809 Printed all double excitations greater than 0.197122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.2690 % / 0.6585 % ||T1||/||T2|| : 10.3351 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 | | 0.690107 | | 3 6 | 1 1 | 10 | | 0.690107 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.027692 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.027692 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.023774 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 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= 1.133548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908698 24.726936 2 1.143929 31.127904 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= 1.143929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908512 24.721861 2 1.143411 31.113784 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= 1.143411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908521 24.722112 2 1.143436 31.114470 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.895428331335211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7308 % Double Excitation Contribution (+/-): 0.0958 % / 99.1735 % ||T1||/||T2|| : 0.0858 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 | | -0.052909 | | 3 6 | 1 1 | 10 | | -0.052909 | | 6 3 | 1 1 | 6 | | 0.023869 | | 7 2 | 1 1 | 4 | | 0.023869 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694708 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017097 Printed all double excitations greater than 0.199268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1812 % Double Excitation Contribution (+/-): 0.1120 % / 96.7067 % ||T1||/||T2|| : 0.1813 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 | | -0.115283 | | 3 6 | 1 1 | 10 | | 0.115283 | | 6 3 | 1 1 | 6 | | -0.047490 | | 7 2 | 1 1 | 4 | | 0.047490 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.682444 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.682444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.035672 Printed all double excitations greater than 0.196793 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.908521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912556 24.831910 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.912556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912490 24.830115 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.126374134215951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7460 % Double Excitation Contribution (+/-): 0.0956 % / 99.1584 % ||T1||/||T2|| : 0.0867 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 | | -0.053577 | | 3 6 | 1 1 | 10 | | -0.053577 | | 6 3 | 1 1 | 6 | | 0.023954 | | 7 2 | 1 1 | 4 | | 0.023954 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694667 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017274 Printed all double excitations greater than 0.199253 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6470960898 Total MP2 energy: -199.0257732522 Total CC2 energy: -199.0279726828 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1848484 | 32.24136 | 260044.157 | 95.37 | | ^1Ag | 2 | 1.5367925 | 41.81825 | 337286.954 | 97.96 | | ^1Ag | 3 | 1.6103282 | 43.81926 | 353426.193 | 94.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0867829 | 29.57287 | 238521.278 | 99.11 | | ^3Ag | 2 | 1.3979759 | 38.04086 | 306820.244 | 99.74 | | ^3Ag | 3 | 1.4733316 | 40.09139 | 323358.900 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3752275 | 10.21046 | 82352.912 | 97.52 | | ^1B3u | 2 | 1.3167502 | 35.83060 | 288993.267 | 96.16 | | ^1B3u | 3 | 1.6973778 | 46.18800 | 372531.363 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3117028 | 8.48186 | 68410.856 | 99.24 | | ^3B3u | 2 | 1.2888339 | 35.07096 | 282866.350 | 98.76 | | ^3B3u | 3 | 1.6713816 | 45.48061 | 366825.858 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3752275 | 10.21046 | 82352.912 | 97.52 | | ^1B2u | 2 | 1.3167502 | 35.83060 | 288993.267 | 96.16 | | ^1B2u | 3 | 1.6973778 | 46.18800 | 372531.363 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3117028 | 8.48186 | 68410.856 | 99.24 | | ^3B2u | 2 | 1.2888339 | 35.07096 | 282866.350 | 98.76 | | ^3B2u | 3 | 1.6713816 | 45.48061 | 366825.858 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5250188 | 41.49787 | 334702.936 | 98.30 | | ^1B1g | 2 | 1.5367923 | 41.81825 | 337286.915 | 97.64 | | ^1B1g | 3 | 1.6546443 | 45.02516 | 363152.440 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4733320 | 40.09140 | 323358.990 | 99.59 | | ^3B1g | 2 | 1.5251097 | 41.50035 | 334722.881 | 99.27 | | ^3B1g | 3 | 1.6394486 | 44.61167 | 359817.380 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8195217 | 22.30032 | 179864.219 | 97.44 | | ^1B1u | 2 | 1.3790377 | 37.52553 | 302663.796 | 97.47 | | ^1B1u | 3 | 1.4724852 | 40.06836 | 323173.134 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5829972 | 15.86416 | 127953.094 | 99.55 | | ^3B1u | 2 | 1.2643805 | 34.40554 | 277499.452 | 99.40 | | ^3B1u | 3 | 1.3307149 | 36.21059 | 292058.152 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6382272 | 17.36705 | 140074.677 | 96.40 | | ^1B2g | 2 | 1.4950250 | 40.68170 | 328120.056 | 97.72 | | ^1B2g | 3 | 1.5767218 | 42.90478 | 346050.433 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5869056 | 15.97051 | 128810.879 | 99.06 | | ^3B2g | 2 | 1.4437637 | 39.28681 | 316869.497 | 99.36 | | ^3B2g | 3 | 1.5551231 | 42.31705 | 341310.067 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6382272 | 17.36705 | 140074.677 | 96.40 | | ^1B3g | 2 | 1.4950250 | 40.68170 | 328120.056 | 97.72 | | ^1B3g | 3 | 1.5767218 | 42.90478 | 346050.433 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5869056 | 15.97051 | 128810.879 | 99.06 | | ^3B3g | 2 | 1.4437637 | 39.28681 | 316869.497 | 99.36 | | ^3B3g | 3 | 1.5551231 | 42.31705 | 341310.067 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3717419 | 37.32700 | 301062.553 | 97.62 | | ^1Au | 2 | 1.3790376 | 37.52552 | 302663.765 | 97.47 | | ^1Au | 3 | 1.8074591 | 49.18346 | 396691.413 | 95.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3307154 | 36.21061 | 292058.268 | 99.18 | | ^3Au | 2 | 1.3720636 | 37.33575 | 301133.160 | 99.02 | | ^3Au | 3 | 1.7846984 | 48.56411 | 391696.022 | 97.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8431243122 2 ^1Ag -197.4911802295 3 ^1Ag -197.4176444475 1 ^3Ag -197.9411897675 2 ^3Ag -197.6299967741 3 ^3Ag -197.5546411140 1 ^1B3u -198.6527452019 2 ^1B3u -197.7112224614 3 ^1B3u -197.3305948873 1 ^3B3u -198.7162698861 2 ^3B3u -197.7391387465 3 ^3B3u -197.3565910793 1 ^1B2u -198.6527452019 2 ^1B2u -197.7112224614 3 ^1B2u -197.3305948873 1 ^3B2u -198.7162698861 2 ^3B2u -197.7391387465 3 ^3B2u -197.3565910793 1 ^1B1g -197.5029538840 2 ^1B1g -197.4911804083 3 ^1B1g -197.3733284048 1 ^3B1g -197.5546407037 2 ^3B1g -197.5028630039 3 ^3B1g -197.3885240554 1 ^1B1u -198.2084509939 2 ^1B1u -197.6489349465 3 ^1B1u -197.5554875263 1 ^3B1u -198.4449754862 2 ^3B1u -197.7635921348 3 ^3B1u -197.6972578152 1 ^1B2g -198.3897454868 2 ^1B2g -197.5329476922 3 ^1B2g -197.4512508794 1 ^3B2g -198.4410671292 2 ^3B2g -197.5842090090 3 ^3B2g -197.4728495759 1 ^1B3g -198.3897454868 2 ^1B3g -197.5329476922 3 ^1B3g -197.4512508794 1 ^3B3g -198.4410671292 2 ^3B3g -197.5842090090 3 ^3B3g -197.4728495759 1 ^1Au -197.6562307461 2 ^1Au -197.6489350882 3 ^1Au -197.2205135978 1 ^3Au -197.6972572865 2 ^3Au -197.6559090394 3 ^3Au -197.2432742729 Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0279726828 Total CCSD energy: -199.0333451097 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8842184 | 24.06081 | 194063.512 | 0.33 | | ^1Ag | 2 | 0.8943108 | 24.33543 | 196278.529 | 4.54 | | ^1Ag | 3 | 1.1577465 | 31.50389 | 254095.992 | 89.39 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0769186 | 29.30445 | 236356.309 | 98.83 | | ^3Ag | 2 | 1.3915611 | 37.86630 | 305412.347 | 99.66 | | ^3Ag | 3 | 1.4686212 | 39.96322 | 322325.092 | 99.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3732660 | 10.15709 | 81922.425 | 96.67 | | ^1B3u | 2 | 1.3100442 | 35.64812 | 287521.463 | 93.52 | | ^1B3u | 3 | 1.4748318 | 40.13221 | 323688.156 | 3.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3088387 | 8.40393 | 67782.252 | 99.10 | | ^3B3u | 2 | 1.2818117 | 34.87987 | 281325.139 | 98.29 | | ^3B3u | 3 | 1.4383715 | 39.14008 | 315686.047 | 9.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3732660 | 10.15709 | 81922.425 | 96.67 | | ^1B2u | 2 | 1.3100442 | 35.64812 | 287521.463 | 93.52 | | ^1B2u | 3 | 1.4748318 | 40.13221 | 323688.156 | 3.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3088387 | 8.40393 | 67782.252 | 99.10 | | ^3B2u | 2 | 1.2818117 | 34.87987 | 281325.139 | 98.29 | | ^3B2u | 3 | 1.4383715 | 39.14008 | 315686.047 | 9.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8842186 | 24.06081 | 194063.546 | 0.17 | | ^1B1g | 2 | 1.5226793 | 41.43421 | 334189.471 | 98.21 | | ^1B1g | 3 | 1.5310009 | 41.66065 | 336015.853 | 88.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8586452 | 23.36492 | 188450.840 | 0.66 | | ^3B1g | 2 | 1.4686216 | 39.96323 | 322325.184 | 99.55 | | ^3B1g | 3 | 1.4967566 | 40.72882 | 328500.107 | 70.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8165603 | 22.21974 | 179214.275 | 96.40 | | ^1B1u | 2 | 1.3749303 | 37.41376 | 301762.319 | 90.78 | | ^1B1u | 3 | 1.4111364 | 38.39898 | 309708.643 | 42.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5764044 | 15.68476 | 126506.136 | 99.47 | | ^3B1u | 2 | 1.0151788 | 27.62442 | 222805.986 | 1.23 | | ^3B1u | 3 | 1.0186360 | 27.71849 | 223564.748 | 2.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6243087 | 16.98830 | 137019.929 | 92.90 | | ^1B2g | 2 | 1.2681077 | 34.50697 | 278317.470 | 5.55 | | ^1B2g | 3 | 1.4853749 | 40.41911 | 326002.110 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5806095 | 15.79919 | 127429.064 | 98.65 | | ^3B2g | 2 | 1.2006183 | 32.67049 | 263505.262 | 11.82 | | ^3B2g | 3 | 1.4343158 | 39.02972 | 314795.926 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6243087 | 16.98830 | 137019.929 | 92.90 | | ^1B3g | 2 | 1.2681077 | 34.50697 | 278317.470 | 5.55 | | ^1B3g | 3 | 1.4853749 | 40.41911 | 326002.110 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5806095 | 15.79919 | 127429.064 | 98.65 | | ^3B3g | 2 | 1.2006183 | 32.67049 | 263505.262 | 11.82 | | ^3B3g | 3 | 1.4343158 | 39.02972 | 314795.926 | 98.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0103440 | 27.49286 | 221744.880 | 0.28 | | ^1Au | 2 | 1.3741209 | 37.39173 | 301584.675 | 97.38 | | ^1Au | 3 | 1.3749303 | 37.41376 | 301762.320 | 90.78 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0151789 | 27.62442 | 222806.023 | 1.23 | | ^3Au | 2 | 1.3316000 | 36.23468 | 292252.417 | 99.18 | | ^3Au | 3 | 1.3390539 | 36.43751 | 293888.353 | 67.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1491266825 2 ^1Ag -198.1390343223 3 ^1Ag -197.8755985728 1 ^3Ag -197.9564265161 2 ^3Ag -197.6417840538 3 ^3Ag -197.5647239180 1 ^1B3u -198.6600790720 2 ^1B3u -197.7233009199 3 ^1B3u -197.5585133399 1 ^3B3u -198.7245064403 2 ^3B3u -197.7515334489 3 ^3B3u -197.5949736323 1 ^1B2u -198.6600790720 2 ^1B2u -197.7233009199 3 ^1B2u -197.5585133399 1 ^3B2u -198.7245064403 2 ^3B2u -197.7515334489 3 ^3B2u -197.5949736323 1 ^1B1g -198.1491265241 2 ^1B1g -197.5106658296 3 ^1B1g -197.5023442189 1 ^3B1g -198.1746998964 2 ^3B1g -197.5647234992 3 ^3B1g -197.5365884789 1 ^1B1u -198.2167847854 2 ^1B1u -197.6584148029 3 ^1B1u -197.6222086897 1 ^3B1u -198.4569407361 2 ^3B1u -198.0181663303 3 ^3B1u -198.0147091584 1 ^1B2g -198.4090363709 2 ^1B2g -197.7652373958 3 ^1B2g -197.5479701876 1 ^3B2g -198.4527355660 2 ^3B2g -197.8327267862 3 ^3B2g -197.5990293192 1 ^1B3g -198.4090363709 2 ^1B3g -197.7652373958 3 ^1B3g -197.5479701876 1 ^3B3g -198.4527355660 2 ^3B3g -197.8327267862 3 ^3B3g -197.5990293192 1 ^1Au -198.0230010844 2 ^1Au -197.6592242115 3 ^1Au -197.6584148026 1 ^3Au -198.0181661626 2 ^3Au -197.7017451085 3 ^3Au -197.6942912338 Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0333451097 Total CC3 energy: -199.0388640823 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7615457 | 20.72271 | 167139.965 | 0.22 | | ^1Ag | 2 | 0.7799872 | 21.22453 | 171187.400 | 2.46 | | ^1Ag | 3 | 1.1392645 | 31.00096 | 250039.647 | 84.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0765907 | 29.29552 | 236284.351 | 98.71 | | ^3Ag | 2 | 1.3897353 | 37.81662 | 305011.651 | 99.62 | | ^3Ag | 3 | 1.4663412 | 39.90117 | 321824.686 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3727520 | 10.14310 | 81809.610 | 96.27 | | ^1B3u | 2 | 1.3074491 | 35.57750 | 286951.912 | 86.05 | | ^1B3u | 3 | 1.3563901 | 36.90925 | 297693.217 | 7.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3089041 | 8.40571 | 67796.607 | 99.01 | | ^3B3u | 2 | 1.2800862 | 34.83292 | 280946.454 | 96.85 | | ^3B3u | 3 | 1.3219280 | 35.97149 | 290129.647 | 16.90 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3727520 | 10.14310 | 81809.610 | 96.27 | | ^1B2u | 2 | 1.3074491 | 35.57750 | 286951.912 | 86.05 | | ^1B2u | 3 | 1.3563901 | 36.90925 | 297693.217 | 7.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3089041 | 8.40571 | 67796.607 | 99.01 | | ^3B2u | 2 | 1.2800862 | 34.83292 | 280946.454 | 96.85 | | ^3B2u | 3 | 1.3219280 | 35.97149 | 290129.647 | 16.90 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7615453 | 20.72270 | 167139.869 | 0.12 | | ^1B1g | 2 | 1.3911474 | 37.85505 | 305321.559 | 1.46 | | ^1B1g | 3 | 1.5208777 | 41.38519 | 333794.078 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7295500 | 19.85207 | 160117.726 | 0.44 | | ^3B1g | 2 | 1.3262787 | 36.08988 | 291084.532 | 3.41 | | ^3B1g | 3 | 1.4663428 | 39.90122 | 321825.041 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8102355 | 22.04763 | 177826.130 | 96.01 | | ^1B1u | 2 | 1.2322573 | 33.53143 | 270449.214 | 1.78 | | ^1B1u | 3 | 1.2636405 | 34.38541 | 277337.036 | 10.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5754913 | 15.65991 | 126305.729 | 99.43 | | ^3B1u | 2 | 0.9124914 | 24.83015 | 200268.711 | 0.75 | | ^3B1u | 3 | 0.9166404 | 24.94305 | 201179.314 | 1.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6202857 | 16.87883 | 136136.975 | 90.67 | | ^1B2g | 2 | 1.1504354 | 31.30494 | 252491.390 | 6.10 | | ^1B2g | 3 | 1.4789437 | 40.24411 | 324590.622 | 92.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5789421 | 15.75382 | 127063.098 | 98.28 | | ^3B2g | 2 | 1.0779409 | 29.33226 | 236580.677 | 11.92 | | ^3B2g | 3 | 1.4302650 | 38.91949 | 313906.890 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6202857 | 16.87883 | 136136.975 | 90.67 | | ^1B3g | 2 | 1.1504354 | 31.30494 | 252491.390 | 6.10 | | ^1B3g | 3 | 1.4789437 | 40.24411 | 324590.622 | 92.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5789421 | 15.75382 | 127063.098 | 98.28 | | ^3B3g | 2 | 1.0779409 | 29.33226 | 236580.677 | 11.92 | | ^3B3g | 3 | 1.4302650 | 38.91949 | 313906.890 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9071558 | 24.68497 | 199097.683 | 0.18 | | ^1Au | 2 | 1.2322621 | 33.53156 | 270450.262 | 1.78 | | ^1Au | 3 | 1.3732676 | 37.36851 | 301397.390 | 97.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9124899 | 24.83011 | 200268.393 | 0.75 | | ^3Au | 2 | 1.1434358 | 31.11447 | 250955.138 | 3.18 | | ^3Au | 3 | 1.3304336 | 36.20294 | 291996.414 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2773183598 2 ^1Ag -198.2588768907 3 ^1Ag -197.8995996130 1 ^3Ag -197.9622733543 2 ^3Ag -197.6491287333 3 ^3Ag -197.5725229086 1 ^1B3u -198.6661120703 2 ^1B3u -197.7314149594 3 ^1B3u -197.6824739690 1 ^3B3u -198.7299600079 2 ^3B3u -197.7587778385 3 ^3B3u -197.7169361297 1 ^1B2u -198.6661120703 2 ^1B2u -197.7314149594 3 ^1B2u -197.6824739690 1 ^3B2u -198.7299600079 2 ^3B2u -197.7587778385 3 ^3B2u -197.7169361297 1 ^1B1g -198.2773187967 2 ^1B1g -197.6477166888 3 ^1B1g -197.5179863454 1 ^3B1g -198.3093140342 2 ^3B1g -197.7125853535 3 ^3B1g -197.5725212899 1 ^1B1u -198.2286286099 2 ^1B1u -197.8066067826 3 ^1B1u -197.7752235564 1 ^3B1u -198.4633728313 2 ^3B1u -198.1263726874 3 ^3B1u -198.1222236713 1 ^1B2g -198.4185783760 2 ^1B2g -197.8884286496 3 ^1B2g -197.5599203765 1 ^3B2g -198.4599220054 2 ^3B2g -197.9609231956 3 ^3B2g -197.6085990385 1 ^1B3g -198.4185783760 2 ^1B3g -197.8884286496 3 ^1B3g -197.5599203765 1 ^3B3g -198.4599220054 2 ^3B3g -197.9609231956 3 ^3B3g -197.6085990385 1 ^1Au -198.1317082801 2 ^1Au -197.8066020069 3 ^1Au -197.6655965183 1 ^3Au -198.1263741342 2 ^3Au -197.8954283313 3 ^3Au -197.7084305142 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2204.847 411.182 Date and time (Linux) : Wed Oct 9 09:53:15 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 36 minutes 45 seconds Total wall time used in DALTON: 6 minutes 51 seconds Date and time (Linux) : Wed Oct 9 09:53:15 2019 Host name : nazare090.cluster